Method for analyzing polymerization activity of conjugated diene catalyzed by metal complex and method for constructing analysis model

Abstract

The invention provides a method for analyzing polymerization activity of conjugated diene catalyzed by a metal complex and a method for constructing an analysis model. The model construction method comprises the following steps: obtaining reaction energy barrier values of different metal complex catalysts for catalyzing conjugated diene polymerization; obtaining quantum chemical parameter values of catalyst precursors corresponding to the metal complex catalysts; based on the reaction energy barrier value of the conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst, constructing a calculation model of the reaction energy barrier of the conjugated diene polymerization catalyzed by the metal complex catalyst about the quantum chemical parameter of the catalyst precursor; the model is an activity analysis model for catalyzing conjugated diene polymerization by the metal complex. The model for analyzing the polymerization activity of the metal complex catalyzed conjugated diene, which is constructed by the method, can accurately analyze the polymerization activity of the metal complex catalyzed conjugated diene.

Description

Technical Field

[0001] The invention relates to the technical field of polymer chemical synthesis, and in particular to a method for constructing a model for analyzing the activity of metal complex catalyzing conjugated diene polymerization and a method for analyzing the activity of metal complex catalyzing conjugated diene polymerization. Background Art

[0002] This section is intended to provide a background or context to the embodiments of the invention recited in the claims. No admission is made that the description herein is prior art by inclusion in this section.

[0003] In the study of metal complex-catalyzed conjugated diene polymerization, accurate prediction of the polymerization activity of conjugated dienes catalyzed by metal complexes is of great significance for reducing the workload of theoretical and experimental research, shortening the R&D cycle, and achieving efficient screening of polymerization catalysts.

[0004] There are many problems with the existing analysis methods for the activity of conjugated diene polymerization catalyzed by metal complexes, the most important of which is the low prediction accuracy. The main reason for the low prediction accuracy is the poor reliability of the established analysis model. In the process of establishing the existing analysis models for the activity of conjugated diene polymerization catalyzed by metal complexes, there are common problems such as unreasonable sample selection, single consideration of factors (usually only considering the influence of substituents and ligand structures, ignoring the effects of bridging heteroatoms and central metals), and unreasonable selection of related parameters.

[0005] Based on this, there is still a need to study analytical models and methods that can accurately predict the activity of metal complex-catalyzed conjugated diene polymerization. Summary of the invention

[0006] The purpose of the present invention is to provide a technical solution that can realize accurate analysis of the activity of metal complex-catalyzed conjugated diene polymerization. In order to achieve the above purpose, the present invention provides the following ten technical solutions.

[0007] In a first aspect, the present invention provides a method for constructing an analytical model for the activity of metal complex-catalyzed conjugated diene polymerization, the method comprising:

[0008] Obtain the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by different metal complex catalysts;

[0009] Obtaining quantum chemical parameter values ​​of catalyst precursors corresponding to each metal complex catalyst;

[0010] Based on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst, a calculation model of the reaction energy barrier of conjugated diene polymerization catalyzed by the metal complex catalyst with respect to the quantum chemical parameters of the catalyst precursor is constructed, namely, an analysis model of the activity of conjugated diene polymerization catalyzed by the metal complex.

[0011] In a second aspect, the present invention provides a method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization, the method comprising:

[0012] A. Obtaining quantum chemical parameter values ​​of a catalyst precursor corresponding to a target metal complex catalyst, wherein the quantum chemical parameters are quantum chemical parameters involved in a constructed metal complex catalyzing target conjugated diene polymerization activity analysis model;

[0013] B. Based on the obtained quantum chemical parameter values ​​of the catalyst precursor corresponding to the target metal complex catalyst, the metal complex-catalyzed conjugated diene polymerization activity analysis model constructed by the method for constructing an analysis model for the polymerization activity of conjugated dienes catalyzed by metal complexes provided in the first aspect of the present invention is used to determine the reaction energy barrier value of the polymerization of the target conjugated diene catalyzed by the target metal complex catalyst.

[0014] In a third aspect, the present invention provides a device for constructing an analytical model for the activity of metal complex-catalyzed conjugated diene polymerization, the device comprising:

[0015] Reaction energy barrier value acquisition module: used to obtain the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by different metal complex catalysts;

[0016] Quantum chemical parameter value acquisition module: used to obtain the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst;

[0017] Activity analysis model construction module: It is used to construct a calculation model of the reaction energy barrier of conjugated diene polymerization catalyzed by metal complex catalysts with respect to the quantum chemical parameters of the catalyst precursor, i.e., the activity analysis model of conjugated diene polymerization catalyzed by metal complex catalysts, based on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst.

[0018] In a fourth aspect, the present invention provides a device for analyzing the activity of metal complex-catalyzed conjugated diene polymerization, the device comprising:

[0019] Parameter value acquisition module: used to obtain the quantum chemical parameter values ​​of the catalyst precursor corresponding to the target metal complex catalyst, wherein the quantum chemical parameters are the quantum chemical parameters involved in the constructed metal complex catalytic target conjugated diene polymerization activity analysis model;

[0020] Activity analysis module: used to determine the reaction energy barrier value of the target conjugated diene polymerization catalyzed by the target metal complex catalyst based on the obtained quantum chemical parameter value of the catalyst precursor corresponding to the target metal complex catalyst and the metal complex-catalyzed conjugated diene polymerization activity analysis model constructed by the metal complex-catalyzed conjugated diene polymerization activity analysis model construction device provided by the third aspect of the present invention.

[0021] In a fifth aspect, the present invention provides a computer device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein when the processor executes the computer program, the method for constructing an analysis model for the polymerization activity of conjugated dienes catalyzed by metal complexes provided in the first aspect is implemented.

[0022] In a sixth aspect, the present invention provides a computer device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein when the processor executes the computer program, the method for analyzing the activity of conjugated diene polymerization catalyzed by a metal complex provided in the second aspect is implemented.

[0023] In a seventh aspect, the present invention provides a computer-readable storage medium storing a computer program, which, when executed by a processor, implements the method for constructing an analysis model for the polymerization activity of conjugated dienes catalyzed by metal complexes provided in the first aspect.

[0024] In an eighth aspect, the present invention provides a computer-readable storage medium storing a computer program, which, when executed by a processor, implements the method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization provided in the second aspect.

[0025] In a ninth aspect, the present invention provides a computer program product, comprising a computer program, which, when executed by a processor, implements the method for constructing an analysis model for the polymerization activity of conjugated dienes catalyzed by metal complexes provided in the first aspect.

[0026] In a tenth aspect, the present invention provides a computer program product, comprising a computer program, which, when executed by a processor, implements the method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization provided in the second aspect.

[0027] The technical solution provided by the present invention can realize the accurate prediction of the activity of metal complex catalyzing conjugated diene polymerization, which is of great significance for reducing the workload of theoretical and experimental research, shortening the research and development cycle, and realizing efficient screening of polymerization catalysts. Compared with the prior art, it has the following beneficial effects:

[0028] 1. The technical solution provided by the present invention determines the relationship model between the energy barrier of the metal complex-catalyzed conjugated diene polymerization reaction and the quantum chemical parameters of the catalyst precursor, which can quickly and accurately determine the activity of the metal complex-catalyzed conjugated diene polymerization, help to speed up the screening of catalysts, and save a lot of manpower and material resources.

[0029] Specifically, the technical solution provided by the present invention determines the relationship model between the energy barrier of the metal complex-catalyzed conjugated diene polymerization reaction and the quantum chemical parameters of the catalyst precursor through quantum chemistry, which can predict the catalytic performance of new catalysts, thereby achieving preliminary screening of catalysts, reducing the workload of artificial synthesis and testing, shortening the R&D cycle, and reducing R&D costs.

[0030] 2. In the preferred technical solution of the present invention, more comprehensive data information is used in the process of constructing the analysis model of the activity of metal complex-catalyzed conjugated diene polymerization. Through multivariate linear regression analysis, it helps to clarify the microscopic factors affecting the catalytic polymerization performance, which is beneficial to the rational design of catalyst molecules in the next step.

[0031] The effects of different catalyst central metals, bridging heteroatoms, bridging groups, and aromatic ring substituents on the model are taken into account, as well as the effects of various different types of quantum chemical parameters on the model. BRIEF DESCRIPTION OF THE DRAWINGS

[0032] In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the following briefly introduces the drawings required for use in the embodiments or the prior art descriptions. Obviously, the drawings described below are only some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without creative work. In the drawings:

[0033] Figure 1 The present invention provides a flowchart of a method for constructing an activity analysis model for metal complex-catalyzed conjugated diene polymerization provided in an embodiment of the present invention.

[0034] Figure 2 The present invention provides a flowchart of a method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization according to an embodiment of the present invention.

[0035] Figure 3 This is a diagram of a device for constructing an activity analysis model for the polymerization of conjugated dienes catalyzed by a metal complex provided in an embodiment of the present invention.

[0036] Figure 4 This is a diagram of an activity analysis device for metal complex-catalyzed conjugated diene polymerization provided in an embodiment of the present invention.

[0037] Figure 5 Schematic diagram of the structure of the metal complex catalyst precursor molecule in Example 1 of the present invention.

[0038] Figure 6 This is the polymerization activity analysis model and correlation curve diagram in Example 1 of the present invention.

[0039] Figure 7This is a graph of the external verification correlation in Example 1 of the present invention. DETAILED DESCRIPTION

[0040] To make the purpose, technical solution and advantages of the embodiments of the present invention more clear, the embodiments of the present invention are further described in detail below in conjunction with the accompanying drawings. Here, the exemplary embodiments of the present invention and their descriptions are used to explain the present invention, but are not intended to limit the present invention.

[0041] In the description of this specification, the terms "include", "including", "have", "contain", etc. are all open terms, which mean including but not limited to. The descriptions with reference to the terms "one embodiment", "a specific embodiment", "some embodiments", "for example", etc. mean that the specific features, structures or characteristics described in conjunction with the embodiment or example are included in at least one embodiment or example of the present application. In this specification, the schematic representations of the above terms do not necessarily refer to the same embodiment or example. Moreover, the specific features, structures or characteristics described may be combined in a suitable manner in any one or more embodiments or examples. The order of steps involved in each embodiment is used to schematically illustrate the implementation of the present application, and the order of steps is not limited and can be appropriately adjusted as needed.

[0042] In order to accurately analyze the polymerization activity of conjugated dienes catalyzed by metal complexes, the embodiments of the present invention provide a method and device for constructing a model for analyzing the polymerization activity of conjugated dienes catalyzed by metal complexes, and a method and device for analyzing the polymerization activity of conjugated dienes catalyzed by metal complexes.

[0043] Figure 1 A flow chart of a method for constructing an activity analysis model for metal complex-catalyzed conjugated diene polymerization provided in an embodiment of the present invention, the method comprising the following steps:

[0044] Step 101, obtaining reaction energy barrier values ​​of polymerization of conjugated dienes catalyzed by different metal complex catalysts;

[0045] Step 102, obtaining the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst;

[0046] Step 103, based on the reaction energy barrier values ​​of the metal complex catalysts for catalyzing the polymerization of conjugated dienes and the quantum chemical parameter values ​​of the catalyst precursors corresponding to the metal complex catalysts, a calculation model of the reaction energy barrier of the metal complex catalysts for catalyzing the polymerization of conjugated dienes with respect to the quantum chemical parameters of the catalyst precursors is constructed, i.e., an analysis model of the activity of the metal complex catalysts for the polymerization of conjugated dienes.

[0047] Combine the following Figure 1 The method for constructing an analysis model for the polymerization activity of conjugated dienes catalyzed by metal complexes is described in detail.

[0048] In one embodiment, the different metal complex catalysts include multiple (two or more) metal complex catalysts with different metal centers, multiple (two or more) metal complex catalysts with different bridging heteroatoms, multiple (two or more) metal complex catalysts with different connecting groups between bridging heteroatoms, and multiple (two or more) metal complex catalysts with different substituents on aromatic rings.

[0049] In one embodiment, the catalyst precursor corresponding to the metal complex catalyst is a dichloride of the metal complex.

[0050] In the above step 101, the reaction energy barrier values ​​of the polymerization of conjugated dienes catalyzed by different metal complex catalysts are obtained.

[0051] In one embodiment, obtaining the reaction energy barrier values ​​of the polymerization of conjugated dienes catalyzed by different metal complex catalysts may specifically include:

[0052] Step 1011, constructing a conjugated diene monomer model, different metal complex catalyst models, and coordination complex models of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst;

[0053] Step 1012, based on the coordination complex model of each metal complex catalyst and the conjugated diene monomer, construct a transition state model corresponding to each metal complex catalyst, in which the conjugated diene monomer is inserted into the metal complex catalyst;

[0054] Step 1013, based on the conjugated diene monomer model, the metal complex catalyst model, the coordination complex model of the metal complex catalyst and the conjugated diene monomer, and the transition state model of the conjugated diene monomer inserted into the metal complex catalyst, determine the reaction energy barrier value of the conjugated diene polymerization catalyzed by each metal complex catalyst.

[0055] In the above step 1011, the construction of the conjugated diene monomer model, the different metal complex catalyst models, and the coordination complex model of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst is realized.

[0056] In one embodiment, the coordination complex of the metal complex catalyst and the conjugated diene monomer is a complex obtained by coordinating a molecule of conjugated diene to the center of the metal complex. 3 -complexes.

[0057] In one embodiment, step 1011 may specifically include:

[0058] Step 10111: preliminarily constructing a 3D molecular structure model of a conjugated diene monomer, 3D molecular structure models of different metal complex catalysts, and 3D molecular structure models of coordination complexes of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst;

[0059] Step 10112: using density functional theory to perform geometric structure optimization and frequency analysis on each of the initially constructed 3D molecular structure models, to obtain a 3D molecular structure model of a thermodynamically stable conjugated diene monomer, i.e., the conjugated diene monomer model, a 3D molecular structure model of each thermodynamically stable metal complex catalyst, i.e., each metal complex catalyst model, and a 3D molecular structure model of a thermodynamically stable coordination complex of each metal complex catalyst and a conjugated diene monomer, i.e., a 3D molecular structure model of a coordination complex of each metal complex catalyst and a conjugated diene monomer;

[0060] Furthermore, in step 10111, when constructing the 3D molecular structure models of different metal complex catalysts, a 3D molecular structure model of a metal complex catalyst can be constructed first, and then the 3D molecular structure models of different metal complex catalysts can be constructed by changing the metal center, bridging heteroatoms, connecting groups between bridging heteroatoms and substituents on the aromatic rings in the catalyst molecular structure.

[0061] In one embodiment, step 1011, the construction of the conjugated diene monomer model, different metal complex catalyst models, and the coordination complex model of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst can be completed using GaussView software in conjunction with Gaussian 16 software; specifically,

[0062] GaussView software was used to preliminarily construct the 3D molecular structure model of the conjugated diene monomer, the 3D molecular structure model of different metal complex catalysts, and the 3D molecular structure model of the coordination complex of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst, and the model file was exported in gjf format;

[0063] Using Gaussian 16 software (a quantum chemistry software) to perform geometric structure optimization and frequency analysis on each 3D molecular structure model preliminarily constructed using GaussView software, to obtain a 3D molecular structure model of a thermodynamically stable conjugated diene monomer, i.e., the conjugated diene monomer model, a 3D molecular structure model of each thermodynamically stable metal complex catalyst, i.e., the metal complex catalyst model, and a 3D molecular structure model of a thermodynamically stable coordination complex of each metal complex catalyst and a conjugated diene monomer, i.e., the 3D molecular structure model of the coordination complex of each metal complex catalyst and a conjugated diene monomer, and output them in a log file format;

[0064] Furthermore, the theoretical calculation method used was TPSSTPSS / CC-PVDZ(PP);

[0065] Furthermore, there are no symmetry restrictions during geometry optimization and frequency analysis;

[0066] Furthermore, when the frequency values ​​are all positive, the molecular structure model at this time is determined to be a thermodynamically stable molecular structure model.

[0067] In the above step 1012, a transition state model corresponding to each metal complex catalyst of the conjugated diene monomer being inserted into the metal complex catalyst is constructed.

[0068] In one embodiment, step 1012 may specifically include:

[0069] Step 10121: Based on the coordination complex model of each metal complex catalyst and the conjugated diene monomer, using the opt=TS method, preliminarily determine the transition state configuration of the conjugated diene monomer corresponding to each metal complex catalyst inserted into the metal complex catalyst;

[0070] Step 10122: Use density functional theory to perform geometric structure optimization and frequency analysis on each transition state configuration preliminarily determined, and obtain a reasonable transition state configuration of each conjugated diene monomer inserted into the metal complex catalyst, that is, a transition state model of each conjugated diene monomer inserted into the metal complex catalyst.

[0071] In one embodiment, step 1012, the construction of the transition state model corresponding to the insertion of the conjugated diene monomer into the metal complex catalyst of each metal complex catalyst can be completed by using GaussView software in conjunction with Gaussian 16 software; specifically,

[0072] Based on the coordination complex model of each metal complex catalyst and conjugated diene monomer, GaussView software was used to preliminarily determine the transition state configuration of the conjugated diene monomer corresponding to each metal complex catalyst inserted into the metal complex catalyst using the opt=TS method, and the configuration file was exported in gjf format;

[0073] Using Gaussian 16 software (a quantum chemistry software) to perform geometric structure optimization and frequency analysis on each transition state configuration preliminarily constructed using GaussView software, a transition state configuration of each thermodynamically stable conjugated diene monomer inserted into a metal complex catalyst, i.e., a transition state model of each conjugated diene monomer inserted into a metal complex catalyst, is obtained, and output in the form of a log file;

[0074] Furthermore, the theoretical calculation method used was TPSSTPSS / CC-PVDZ(PP);

[0075] Furthermore, the correctness of the results was verified by the intrinsic reaction coordinate method (IRC);

[0076] Furthermore, there are no symmetry restrictions during geometry optimization and frequency analysis;

[0077] Furthermore, when there is only one negative value in the frequency value, whether it is a reasonable transition state configuration is determined in combination with the chemical bond vibration mode of the transition state configuration at this time; among them, when the vibration mode corresponding to the imaginary frequency (that is, the frequency with a negative frequency value) connects the direction of the coordination complex and the product, the transition state configuration is considered to be reasonable.

[0078] In the above step 1013, the reaction energy barrier value of the polymerization of conjugated dienes catalyzed by each metal complex catalyst is determined.

[0079] In one embodiment, step 1013 may specifically include:

[0080] Step 10131: based on the conjugated diene monomer model, the metal complex catalyst model, the coordination complex model of the metal complex catalyst and the conjugated diene monomer, and the transition state model of the conjugated diene monomer inserted into the metal complex catalyst, respectively determine the Gibbs free energy of the conjugated diene monomer, the Gibbs free energy of each metal complex catalyst, the Gibbs free energy of the coordination complex of each metal complex catalyst and the conjugated diene monomer, and the Gibbs free energy of the transition state of each conjugated diene monomer inserted into the metal complex catalyst;

[0081] Step 10132: for each metal complex catalyst, taking the energy sum of the Gibbs free energy of the conjugated diene monomer and the metal complex catalyst as the zero point, determining the energy difference of the Gibbs free energy of the coordination complex of the metal complex catalyst and the conjugated diene monomer relative to the zero point, i.e., the first energy difference, and the energy difference of the transition state of the conjugated diene monomer inserted into the metal complex catalyst relative to the zero point, i.e., the second energy difference;

[0082] Step 10133: for each metal complex catalyst, using the first energy difference and the second energy difference corresponding to the metal complex catalyst, determine the reaction energy barrier value of the metal complex catalyst for catalyzing the polymerization of conjugated dienes

[0083] In one embodiment, step 10131 may specifically include:

[0084] Read the Gibbs free energy of the conjugated diene monomer, the Gibbs free energy of each metal complex catalyst, and the Gibbs free energy of the coordination complex of each metal complex catalyst and the conjugated diene monomer from the log file output in step 1011, and save them in an Excel table;

[0085] The Gibbs free energy of the transition state of each conjugated diene monomer inserted into the metal complex catalyst is read from the log file outputted in step 1012 and saved in an Excel table.

[0086] In the above step 102, the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst are determined.

[0087] In one embodiment, step 102 may specifically include:

[0088] Step 1021, based on each metal complex catalyst model, construct a catalyst precursor model corresponding to each metal complex catalyst;

[0089] Step 1022: Determine the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst based on the model of each catalyst precursor.

[0090] In the above step 1021, a model of a catalyst precursor corresponding to each metal complex catalyst is constructed.

[0091] In one embodiment, step 1021 may specifically include:

[0092] Step 10211: Based on each metal complex catalyst model, preliminarily construct a 3D molecular structure model of a catalyst precursor corresponding to each metal complex catalyst;

[0093] Further, for each metal complex catalyst model, the η on the metal complex molecule in the metal complex catalyst model is deleted. 3 -coordinated alkyl chains and adding two chlorine atoms connected to the central metal to form a 3D molecular structure of the dichloride of the metal complex, thereby completing the construction of the 3D molecular structure model of the catalyst precursor; this step can be performed in GaussView software but is not limited to;

[0094] Step 10212: Use density functional theory to perform geometric structure optimization and frequency analysis on each of the initially constructed 3D molecular structure models to obtain the 3D molecular structure model of the catalyst precursor corresponding to each thermodynamically stable metal complex catalyst, that is, the 3D molecular structure model of the catalyst precursor corresponding to each metal complex catalyst.

[0095] In one embodiment, in step 1021, the construction of the 3D molecular structure model of the catalyst precursor corresponding to each metal complex catalyst can be completed by using GaussView software in conjunction with Gaussian 16 software; specifically,

[0096] GaussView software was used to preliminarily construct the 3D molecular structure model of the catalyst precursor corresponding to each metal complex catalyst, and the model file was exported in gjf format;

[0097] Using Gaussian 16 software (a quantum chemistry software) to perform geometric structure optimization and frequency analysis on each 3D molecular structure model preliminarily constructed using GaussView software, to obtain a 3D molecular structure model of a catalyst precursor corresponding to each thermodynamically stable metal complex catalyst, that is, a 3D molecular structure model of a catalyst precursor corresponding to each metal complex catalyst, and output it in the form of a log file;

[0098] Furthermore, the theoretical calculation method used was TPSSTPSS / CC-PVDZ(PP);

[0099] Furthermore, there are no symmetry restrictions during geometry optimization and frequency analysis;

[0100] Furthermore, when the frequency values ​​are all positive, the molecular structure model at this time is determined to be a thermodynamically stable molecular structure model.

[0101] In the above step 1022, the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst are determined.

[0102] In one embodiment, the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst obtained may include the molecular dipole moment (μ), the highest occupied molecular orbital energy (E HOMO ), the lowest unoccupied molecular orbital energy (E LUMO ), HOMO-LUMO orbital energy level difference (E HOMO-LUMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ), the angle between the metal center (M) and the two Cl atoms directly connected to it (∠Cl-M-Cl), the embedding volume of the molecule (V bur ), the average value (δ) of the chemical shift of two Cl atoms directly connected to the central metal (M) in the molecule, the average value (d) of the distance between the two Cl atoms directly connected to the central metal (M) in the molecule and the central metal (M), or a combination of two or more thereof.

[0103] In one embodiment, the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst obtained may include the molecular dipole moment (μ), the highest occupied molecular orbital energy (E HOMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ) and the angle between the metal center (M) in the molecule and the two Cl atoms directly connected to it (∠Cl-M-Cl).

[0104] In one embodiment, the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst obtained may include the molecular dipole moment (μ), the highest occupied molecular orbital energy (E HOMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ), the angle between the metal center (M) and the two Cl atoms directly connected to it (∠Cl-M-Cl), and the energy of the lowest unoccupied molecular orbital (E LUMO ), optionally the HOMO-LUMO orbital energy difference (E HOMO-LUMO ), optionally the embedding volume of the molecule (V bur ), optionally the average chemical shift (δ) of two Cl atoms directly connected to the central metal (M) in the molecule, and optionally the average distance (d) from two Cl atoms directly connected to the central metal (M) in the molecule to the central metal (M).

[0105] In one embodiment, the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst obtained may include the molecular dipole moment (μ), the highest occupied molecular orbital energy (E HOMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ), the angle between the metal center (M) and the two Cl atoms directly connected to it (∠Cl-M-Cl), the lowest unoccupied molecular orbital energy (E LUMO ), HOMO-LUMO orbital energy level difference (E HOMO-LUMO ), the embedding volume of the molecule (V bur), the average chemical shift (δ) of the two Cl atoms directly connected to the central metal (M) in the molecule, and the average distance (d) from the two Cl atoms directly connected to the central metal (M) in the molecule to the central metal (M).

[0106] In one embodiment, the embedding volume (V bur ) values ​​can be determined using SambVca 2.1 software.

[0107] In one embodiment, the average value (δ) of the chemical shift of two Cl atoms directly connected to the central metal (M) in the molecule of the catalyst precursor can be determined based on the chemical shift of Cl atoms in NaCl standard.

[0108] In one embodiment, the values ​​of various quantum chemical parameters of the catalyst precursor may be determined using, but not limited to, existing techniques in the art.

[0109] In the above step 103, the construction of an analysis model for the activity of metal complex-catalyzed conjugated diene polymerization is achieved.

[0110] In one embodiment, step 103 may specifically include:

[0111] Based on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst, multivariate linear stepwise regression analysis is used to remove the multicollinearity of the quantum chemical parameters and to construct a calculation model of the reaction energy barrier of conjugated diene polymerization catalyzed by the metal complex catalyst with respect to the quantum chemical parameters of the catalyst precursor, i.e., an analysis model of the activity of conjugated diene polymerization catalyzed by the metal complex;

[0112] Furthermore, when removing the multicollinearity of quantum chemical parameters, only quantum chemical parameters with p-value < 0.05 were retained.

[0113] In one embodiment, the activity analysis model of metal complex-catalyzed conjugated diene polymerization is a calculation model of the reaction energy barrier of metal complex catalyst-catalyzed conjugated diene polymerization with respect to the dipole moment (μ) of the molecule of the catalyst precursor, the highest occupied molecular orbital energy (EHOMO), the mulliken charge (qM) of the molecular center metal (M), the average mulliken charge (qCl) of the two Cl atoms directly connected to the central metal (M) in the molecule, and the angle (∠Cl-M-Cl) between the metal center (M) and the two Cl atoms directly connected to it in the molecule;

[0114] Furthermore, the analysis model of the activity of metal complex catalyzed conjugated diene polymerization is:

[0115]

[0116] In the formula, is the predicted value of the reaction energy barrier for the polymerization of conjugated dienes catalyzed by metal complex catalysts, in kcal / mol; μ is the dipole moment of the molecule, in Debye; E HOMO is the energy of the highest occupied molecular orbital, in Hartree units; q M is the mulliken charge of the metal (M) at the center of the molecule, in units of |e|; q Cl is the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule, unit |e|; ∠Cl-M-Cl is the angle between the metal center (M) in the molecule and the two Cl atoms directly connected to it, unit degree (°); a1, a2, a3, a4, a5, a6 are coefficients, which can be determined by fitting;

[0117] Furthermore, a1 may be 0.501, a2 may be -69.698, a3 may be -45.541, a4 may be -76.911, a5 may be -0.728, and a6 may be 76.576.

[0118] In one embodiment, the method for constructing an analytical model for the activity of metal complex-catalyzed conjugated diene polymerization may further include:

[0119] Step 104: Evaluate the accuracy of the constructed analysis model for the activity of metal complex-catalyzed conjugated diene polymerization.

[0120] In one embodiment, step 104 may specifically include:

[0121] The constructed metal complex catalyzed conjugated diene polymerization activity analysis model was used to perform a 5-fold cross validation on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst used in the construction of the model and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst, and the correlation coefficient (R 2 ) and root mean square error (RMSE) were used to evaluate the accuracy of the constructed analysis model for the activity of metal complex-catalyzed conjugated diene polymerization.

[0122] In one embodiment, step 104 may specifically include:

[0123] Select a metal complex catalyst model different from step 101; repeat steps 101-102 to re-determine the reaction energy barrier values ​​of each metal complex catalyst for catalyzing the polymerization of conjugated dienes and the quantum chemical parameter values ​​of the catalyst precursors corresponding to each metal complex catalyst, wherein the quantum chemical parameters are the quantum chemical parameters involved in the constructed metal complex catalytic conjugated diene polymerization activity analysis model; and use the constructed metal complex catalytic conjugated diene polymerization activity analysis model to externally verify the reaction energy barrier values ​​of each metal complex catalyst for catalyzing the polymerization of conjugated dienes and the quantum chemical parameter values ​​of the catalyst precursors corresponding to each metal complex catalyst to obtain a correlation coefficient (R 2 ) and root mean square error (RMSE) were used to evaluate the accuracy of the constructed analysis model for the activity of metal complex-catalyzed conjugated diene polymerization.

[0124] Figure 2 A flow chart of a method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization provided in an embodiment of the present invention, the method comprising the following steps:

[0125] Step 201: obtaining quantum chemical parameter values ​​of a catalyst precursor corresponding to a target metal complex catalyst, wherein the quantum chemical parameters are quantum chemical parameters involved in a constructed metal complex catalytic target conjugated diene polymerization activity analysis model;

[0126] Step 202: Based on the obtained quantum chemical parameter values ​​of the catalyst precursor corresponding to the target metal complex catalyst, the metal complex-catalyzed conjugated diene polymerization activity analysis model constructed by the metal complex-catalyzed conjugated diene polymerization activity analysis model provided by the embodiment of the present invention is used to determine the reaction energy barrier value of the target conjugated diene polymerization catalyzed by the target metal complex catalyst.

[0127] The type of catalyst precursor corresponding to the target metal complex catalyst is the same as the type of catalyst precursor used in establishing the analysis model of the polymerization activity of the target conjugated diene catalyzed by the metal complex, and in a specific embodiment, it is the dichloride of the metal complex.

[0128] The present invention also provides a device for constructing a metal complex catalyzed conjugated diene polymerization activity analysis model, as described in the following embodiments. Since the principle of the device to solve the problem is similar to the method for constructing a metal complex catalyzed conjugated diene polymerization activity analysis model, the implementation of the device can refer to the implementation of the method for constructing a metal complex catalyzed conjugated diene polymerization activity analysis model, and the repeated parts will not be repeated.

[0129] Figure 3 A schematic diagram of a device for constructing an activity analysis model for metal complex-catalyzed conjugated diene polymerization provided in an embodiment of the present invention, wherein the device may specifically include:

[0130] Reaction energy barrier value acquisition module 301: used to obtain reaction energy barrier values ​​of conjugated diene polymerization catalyzed by different metal complex catalysts;

[0131] The quantum chemical parameter value acquisition module 302 is used to acquire the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst;

[0132] Activity analysis model construction module 303: is used to construct a calculation model of the reaction energy barrier of conjugated diene polymerization catalyzed by the metal complex catalyst with respect to the quantum chemical parameters of the catalyst precursor, i.e., an activity analysis model of conjugated diene polymerization catalyzed by the metal complex catalyst, based on the reaction energy barrier value of the conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst.

[0133] In one embodiment, the different metal complex catalysts include multiple (two or more) metal complex catalysts with different metal centers, multiple (two or more) metal complex catalysts with different bridging heteroatoms, multiple (two or more) metal complex catalysts with different connecting groups between bridging heteroatoms, and multiple (two or more) metal complex catalysts with different substituents on aromatic rings.

[0134] In one embodiment, the different metal complex catalysts include multiple (two or more) metal complex catalysts with different metal centers, multiple (two or more) metal complex catalysts with different bridging heteroatoms, multiple (two or more) metal complex catalysts with different connecting groups between bridging heteroatoms, and multiple (two or more) metal complex catalysts with different substituents on aromatic rings.

[0135] In one embodiment, the catalyst precursor corresponding to the metal complex catalyst is a dichloride of the metal complex.

[0136] In one embodiment, the reaction energy barrier value acquisition module 301 includes:

[0137] The first model building submodule 3011 is used to build a conjugated diene monomer model, different metal complex catalyst models, and coordination complex models of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst;

[0138] The second model building submodule 3012 is used to build transition state models of the conjugated diene monomers inserted into the metal complex catalysts corresponding to the metal complex catalysts, based on the coordination complex models of the metal complex catalysts and the conjugated diene monomers;

[0139] Reaction energy barrier value determination submodule 3013: used to determine the reaction energy barrier value of conjugated diene polymerization catalyzed by each metal complex catalyst based on the conjugated diene monomer model, the metal complex catalyst model, the coordination complex model of the metal complex catalyst and the conjugated diene monomer, and the transition state model of the conjugated diene monomer inserted into the metal complex catalyst.

[0140] In one embodiment, the coordination complex of the metal complex catalyst and the conjugated diene monomer is a complex obtained by coordinating a molecule of conjugated diene to the center of the metal complex. 3 -complexes.

[0141] In one embodiment, the first model building submodule 3011 may specifically include:

[0142] The first model building unit 30111 is used to preliminarily build a 3D molecular structure model of a conjugated diene monomer, 3D molecular structure models of different metal complex catalysts, and 3D molecular structure models of coordination complexes of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst;

[0143] The first model optimization unit 30112 is used to perform geometric structure optimization and frequency analysis on each of the initially constructed 3D molecular structure models using density functional theory to obtain a 3D molecular structure model of a thermodynamically stable conjugated diene monomer, i.e., the conjugated diene monomer model, a 3D molecular structure model of each thermodynamically stable metal complex catalyst, i.e., each metal complex catalyst model, and a 3D molecular structure model of a thermodynamically stable coordination complex of each metal complex catalyst and a conjugated diene monomer, i.e., a 3D molecular structure model of a coordination complex of each metal complex catalyst and a conjugated diene monomer;

[0144] Furthermore, when constructing the 3D molecular structure models of different metal complex catalysts, the first model construction unit 30111 can first construct a 3D molecular structure model of a metal complex catalyst, and then construct the 3D molecular structure models of different metal complex catalysts by changing the metal center, bridging heteroatoms, connecting groups between bridging heteroatoms and substituents on the aromatic ring in the catalyst molecular structure.

[0145] In one embodiment, in the first model building submodule 3011,

[0146] The first model building unit 30111 can be specifically used to preliminarily build a 3D molecular structure model of a conjugated diene monomer, a 3D molecular structure model of different metal complex catalysts, and a 3D molecular structure model of a coordination complex of a metal complex catalyst and a conjugated diene monomer corresponding to each metal complex catalyst using GaussView software, and export the model file in a gjf format;

[0147] The first model optimization unit 30112 can be specifically used to use Gaussian 16 software (a quantum chemistry software) to perform geometric structure optimization and frequency analysis on each 3D molecular structure model preliminarily constructed using GaussView software, to obtain a 3D molecular structure model of a thermodynamically stable conjugated diene monomer, i.e., the conjugated diene monomer model, a 3D molecular structure model of each thermodynamically stable metal complex catalyst, i.e., each metal complex catalyst model, a 3D molecular structure model of a thermodynamically stable coordination complex of each metal complex catalyst and a conjugated diene monomer, i.e., a 3D molecular structure model of a coordination complex of each metal complex catalyst and a conjugated diene monomer, and output them in a log file format;

[0148] Furthermore, the theoretical calculation method used was TPSSTPSS / CC-PVDZ(PP);

[0149] Furthermore, there are no symmetry restrictions during geometry optimization and frequency analysis;

[0150] Furthermore, when the frequency values ​​are all positive, the molecular structure model at this time is determined to be a thermodynamically stable molecular structure model.

[0151] In one embodiment, the second model building submodule 3012 may specifically include:

[0152] The second model building unit 30121 is used to preliminarily determine the transition state configuration of the conjugated diene monomer corresponding to each metal complex catalyst inserted into the metal complex catalyst using the opt=TS method based on the coordination complex model of each metal complex catalyst and the conjugated diene monomer;

[0153] The second model optimization unit 30122 is used to use density functional theory to perform geometric structure optimization and frequency analysis on each transition state configuration preliminarily determined, so as to obtain a reasonable transition state configuration of each conjugated diene monomer inserted into the metal complex catalyst, that is, a transition state model of each conjugated diene monomer inserted into the metal complex catalyst.

[0154] In one embodiment, in the second model building submodule 3012,

[0155] The second model building unit 30121 can be specifically used to preliminarily determine the transition state configuration of the conjugated diene monomer corresponding to each metal complex catalyst inserted into the metal complex catalyst based on the coordination complex model of each metal complex catalyst and the conjugated diene monomer using GaussView software using the opt=TS method, and export the configuration file in the gjf format;

[0156] The second model optimization unit 30122 can be specifically used to use Gaussian 16 software (a quantum chemistry software) to perform geometric structure optimization and frequency analysis on each transition state configuration preliminarily constructed using GaussView software, to obtain a transition state configuration of each thermodynamically stable conjugated diene monomer inserted into a metal complex catalyst, i.e., a transition state model of each conjugated diene monomer inserted into a metal complex catalyst, and output it in a log file format;

[0157] Furthermore, the theoretical calculation method used was TPSSTPSS / CC-PVDZ(PP);

[0158] Furthermore, the correctness of the results was verified by the intrinsic reaction coordinate method (IRC);

[0159] Furthermore, there are no symmetry restrictions during geometry optimization and frequency analysis;

[0160] Furthermore, when there is only one negative value in the frequency value, whether it is a reasonable transition state configuration is determined in combination with the chemical bond vibration mode of the transition state configuration at this time; among them, when the vibration mode corresponding to the imaginary frequency (that is, the frequency with a negative frequency value) connects the direction of the coordination complex and the product, the transition state configuration is considered to be reasonable.

[0161] In one embodiment, the reaction energy barrier value determination submodule 3013 may specifically include:

[0162] Gibbs free energy determination unit 30131: used to determine the Gibbs free energy of the conjugated diene monomer, the Gibbs free energy of each metal complex catalyst, the Gibbs free energy of the coordination complex of each metal complex catalyst and the conjugated diene monomer, and the Gibbs free energy of the transition state of each conjugated diene monomer inserted into the metal complex catalyst based on the conjugated diene monomer model, the metal complex catalyst model, the coordination complex model of the metal complex catalyst and the conjugated diene monomer, and the transition state model of the conjugated diene monomer inserted into the metal complex catalyst;

[0163] Energy difference determination unit 30132: for determining, for each metal complex catalyst, the energy sum of the Gibbs free energy of the conjugated diene monomer and the metal complex catalyst as the zero point, the energy difference of the Gibbs free energy of the coordination complex of the metal complex catalyst and the conjugated diene monomer relative to the zero point, i.e., the first energy difference, and the energy difference of the transition state of the conjugated diene monomer inserted into the metal complex catalyst relative to the zero point, i.e., the second energy difference;

[0164] Reaction energy barrier value determination unit 30133: for determining the reaction energy barrier value of the metal complex catalyst for catalyzing the polymerization of conjugated dienes by using the first energy difference and the second energy difference corresponding to the metal complex catalyst for each metal complex catalyst.

[0165] In one embodiment, the Gibbs free energy determination unit 30131 may specifically include:

[0166] The first Gibbs free energy determination subunit 301311 is used to read the Gibbs free energy of the conjugated diene monomer, the Gibbs free energy of each metal complex catalyst, and the Gibbs free energy of the coordination complex of each metal complex catalyst and the conjugated diene monomer from the log file output by the first model optimization submodule 3012, and save them in an Excel table;

[0167] The second Gibbs free energy determination subunit 301311 is used to read the Gibbs free energy of the transition state of each conjugated diene monomer inserted into the metal complex catalyst from the log file output by the second model optimization submodule 3022, and save it in an Excel table.

[0168] In one embodiment, the quantum chemical parameter value acquisition module 302 may specifically include:

[0169] The third model building submodule 3021 is used to build the catalyst precursor model corresponding to each metal complex catalyst based on each metal complex catalyst model;

[0170] The quantum chemical parameter value determination submodule 3022 is used to determine the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst based on the model of each catalyst precursor.

[0171] In one embodiment, the third model building submodule 3021 may specifically include:

[0172] The third model building unit 30211 is used to preliminarily build a 3D molecular structure model of a catalyst precursor corresponding to each metal complex catalyst based on each metal complex catalyst model;

[0173] Furthermore, the third model building unit 30211 is specifically used to: for each metal complex catalyst model, delete the η on the metal complex molecule in the metal complex catalyst model. 3 -coordinated alkyl chains and adding two chlorine atoms connected to the central metal to form a 3D molecular structure of the dichloride of the metal complex, thereby completing the construction of the 3D molecular structure model of the catalyst precursor;

[0174] The third model optimization unit 30212 is used to use density functional theory to perform geometric structure optimization and frequency analysis on each of the initially constructed 3D molecular structure models, so as to obtain the 3D molecular structure model of the catalyst precursor corresponding to each thermodynamically stable metal complex catalyst, that is, the 3D molecular structure model of the catalyst precursor corresponding to each of the metal complex catalysts.

[0175] In one embodiment, in the third model building submodule 3021,

[0176] The third model building unit 30211 can be specifically used to preliminarily build a 3D molecular structure model of the catalyst precursor corresponding to each metal complex catalyst using GaussView software, and export the model file in gjf format;

[0177] The third model optimization unit 30212 can be specifically used to use Gaussian 16 software (a quantum chemistry software) to perform geometric structure optimization and frequency analysis on each 3D molecular structure model preliminarily constructed using GaussView software, to obtain a 3D molecular structure model of a catalyst precursor corresponding to each thermodynamically stable metal complex catalyst, that is, a 3D molecular structure model of a catalyst precursor corresponding to each metal complex catalyst, and output it in the form of a log file;

[0178] Furthermore, the theoretical calculation method used was TPSSTPSS / CC-PVDZ(PP);

[0179] Furthermore, there are no symmetry restrictions during geometry optimization and frequency analysis;

[0180] Furthermore, when the frequency values ​​are all positive, the molecular structure model at this time is determined to be a thermodynamically stable molecular structure model.

[0181] In one embodiment, the quantum chemical parameter types of the quantum chemical parameter values ​​acquired by the quantum chemical parameter value acquisition module 302 may include the dipole moment (μ) of the molecule, the highest occupied molecular orbital energy (E HOMO ), the lowest unoccupied molecular orbital energy (E LUMO ), HOMO-LUMO orbital energy level difference (E HOMO-LUMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ), the angle between the metal center (M) and the two Cl atoms directly connected to it (∠Cl-M-Cl), the embedding volume of the molecule (V bur), the average value (δ) of the chemical shift of two Cl atoms directly connected to the central metal (M) in the molecule, the average value (d) of the distance between the two Cl atoms directly connected to the central metal (M) in the molecule and the central metal (M), or a combination of two or more thereof.

[0182] In one embodiment, the quantum chemical parameter types of the quantum chemical parameter values ​​acquired by the quantum chemical parameter value acquisition module 302 may include the dipole moment (μ) of the molecule, the highest occupied molecular orbital energy (E HOMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ) and the angle between the metal center (M) in the molecule and the two Cl atoms directly connected to it (∠Cl-M-Cl).

[0183] In one embodiment, the quantum chemical parameter types of the quantum chemical parameter values ​​acquired by the quantum chemical parameter value acquisition module 302 may include the dipole moment (μ) of the molecule, the highest occupied molecular orbital energy (E HOMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ), the angle between the metal center (M) and the two Cl atoms directly connected to it (∠Cl-M-Cl), and the energy of the lowest unoccupied molecular orbital (E LUMO ), optionally the HOMO-LUMO orbital energy difference (E HOMO-LUMO ), optionally the embedding volume of the molecule (V bur ), optionally the average chemical shift (δ) of two Cl atoms directly connected to the central metal (M) in the molecule, and optionally the average distance (d) from two Cl atoms directly connected to the central metal (M) in the molecule to the central metal (M).

[0184] In one embodiment, the quantum chemical parameter types of the quantum chemical parameter values ​​acquired by the quantum chemical parameter value acquisition module 302 may include the dipole moment (μ) of the molecule, the highest occupied molecular orbital energy (E HOMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ), the angle between the metal center (M) and the two Cl atoms directly connected to it (∠Cl-M-Cl), the lowest unoccupied molecular orbital energy (E LUMO), HOMO-LUMO orbital energy level difference (E HOMO-LUMO ), the embedding volume of the molecule (V bur ), the average chemical shift (δ) of the two Cl atoms directly connected to the central metal (M) in the molecule, and the average distance (d) from the two Cl atoms directly connected to the central metal (M) in the molecule to the central metal (M).

[0185] In one embodiment, the embedding volume (V bur ) values ​​can be determined using SambVca 2.1 software.

[0186] In one embodiment, the average value (δ) of the chemical shift of two Cl atoms directly connected to the central metal (M) in the molecule of the catalyst precursor can be determined based on the chemical shift of Cl atoms in NaCl standard.

[0187] In one embodiment, the values ​​of various quantum chemical parameters of the catalyst precursor may be determined using, but not limited to, existing techniques in the art.

[0188] In one embodiment, the activity analysis model construction module 303 can be specifically used to remove the multicollinearity of the quantum chemical parameters based on the reaction energy barrier values ​​of the metal complex catalysts for catalyzing the polymerization of conjugated dienes and the quantum chemical parameter values ​​of the catalyst precursors corresponding to the metal complex catalysts, and to construct a calculation model of the reaction energy barrier of the metal complex catalysts for catalyzing the polymerization of conjugated dienes with respect to the quantum chemical parameters of the catalyst precursors, that is, the activity analysis model of the metal complex catalysts for the polymerization of conjugated dienes;

[0189] Furthermore, when removing the multicollinearity of quantum chemical parameters, only quantum chemical parameters with p-value < 0.05 were retained.

[0190] In one embodiment, the activity analysis model of metal complex-catalyzed conjugated diene polymerization is a calculation model of the reaction energy barrier of metal complex catalyst-catalyzed conjugated diene polymerization with respect to the dipole moment (μ) of the molecule of the catalyst precursor, the highest occupied molecular orbital energy (EHOMO), the mulliken charge (qM) of the molecular center metal (M), the average mulliken charge (qCl) of the two Cl atoms directly connected to the central metal (M) in the molecule, and the angle (∠Cl-M-Cl) between the metal center (M) and the two Cl atoms directly connected to it in the molecule;

[0191] Furthermore, the analysis model of the activity of metal complex catalyzed conjugated diene polymerization is:

[0192]

[0193] In the formula, is the predicted value of the reaction energy barrier for the polymerization of conjugated dienes catalyzed by metal complex catalysts, in kcal / mol; μ is the dipole moment of the molecule, in Debye; E HOMO is the energy of the highest occupied molecular orbital, in Hartree units; q M is the mulliken charge of the metal (M) at the center of the molecule, in units of |e|; q Cl is the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule, unit |e|; ∠Cl-M-Cl is the angle between the metal center (M) in the molecule and the two Cl atoms directly connected to it, unit degree (°); a1, a2, a3, a4, a5, a6 are coefficients, which can be determined by fitting;

[0194] Furthermore, a1 may be 0.501, a2 may be -69.698, a3 may be -45.541, a4 may be -76.911, a5 may be -0.728, and a6 may be 76.576.

[0195] In one embodiment, the device for constructing an analytical model for the activity of metal complex-catalyzed conjugated diene polymerization may further include:

[0196] The accuracy evaluation module 304 is used to evaluate the accuracy of the constructed analysis model of the activity of metal complex catalyzing conjugated diene polymerization.

[0197] In one embodiment, the accuracy assessment module 304 may specifically include:

[0198] Cross-validation submodule 3041: for using the constructed metal complex catalyzed conjugated diene polymerization activity analysis model to perform a 5-fold cross-validation on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst used in constructing the model and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst, and obtain the correlation coefficient (R 2 ) and root mean square error (RMSE) were used to evaluate the accuracy of the constructed analysis model for the activity of metal complex-catalyzed conjugated diene polymerization.

[0199] In one embodiment, the accuracy assessment module 304 may specifically include:

[0200] The external verification submodule 3042 is used to re-determine the reaction barrier value of conjugated diene polymerization catalyzed by a metal complex catalyst different from the metal complex catalyst used in constructing the metal complex catalyzed conjugated diene polymerization activity analysis model by using the reaction barrier value acquisition module 301 and the quantum chemical parameter value acquisition module 302, wherein the quantum chemical parameters are the quantum chemical parameters involved in the constructed metal complex catalyzed conjugated diene polymerization activity analysis model; and externally verify the reaction barrier value of conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst by using the constructed metal complex catalyzed conjugated diene polymerization activity analysis model, and obtain the correlation coefficient (R 2 ) and root mean square error (RMSE) were used to evaluate the accuracy of the constructed analysis model for the activity of metal complex-catalyzed conjugated diene polymerization.

[0201] The present invention also provides a device for analyzing the activity of metal complex-catalyzed conjugated diene polymerization, as described in the following embodiments. Since the principle of the device to solve the problem is similar to the method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization, the implementation of the device can refer to the implementation of the method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization, and the repeated parts will not be repeated.

[0202] Figure 4 A schematic diagram of a device for analyzing the activity of conjugated diene polymerization catalyzed by a metal complex provided in an embodiment of the present invention, wherein the device may specifically include:

[0203] Parameter value acquisition module 401: used to obtain quantum chemical parameter values ​​of a catalyst precursor corresponding to a target metal complex catalyst, wherein the quantum chemical parameters are quantum chemical parameters involved in the constructed metal complex catalytic target conjugated diene polymerization activity analysis model;

[0204] Activity analysis module 402: used to determine the reaction energy barrier value of the target conjugated diene polymerization catalyzed by the target metal complex catalyst based on the obtained quantum chemical parameter value of the catalyst precursor corresponding to the target metal complex catalyst and the metal complex-catalyzed conjugated diene polymerization activity analysis model constructed by the metal complex-catalyzed conjugated diene polymerization activity analysis model construction device provided by an embodiment of the present invention.

[0205] The type of catalyst precursor corresponding to the target metal complex catalyst is the same as the type of catalyst precursor used in establishing the analysis model of the polymerization activity of the target conjugated diene catalyzed by the metal complex, and in a specific embodiment, it is the dichloride of the metal complex.

[0206] An embodiment of the present invention also provides a computer device, which includes a memory, a processor, and a computer program stored in the memory and executable on the processor. When the processor executes the computer program, the method for constructing an analysis model for the activity of conjugated diene polymerization catalyzed by a metal complex is implemented.

[0207] An embodiment of the present invention also provides a computer device, which includes a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor implements the above-mentioned method for analyzing the activity of conjugated diene polymerization catalyzed by metal complexes when executing the computer program.

[0208] An embodiment of the present invention further provides a computer-readable storage medium storing a computer program, and when the computer program is executed by a processor, the method for constructing an analysis model for the activity of metal complex-catalyzed conjugated diene polymerization is implemented.

[0209] An embodiment of the present invention further provides a computer-readable storage medium, wherein the computer-readable storage medium stores a computer program, and when the computer program is executed by a processor, the above-mentioned method for analyzing the activity of conjugated diene polymerization catalyzed by a metal complex is implemented.

[0210] An embodiment of the present invention further provides a computer program product, which includes a computer program. When the computer program is executed by a processor, the method for constructing an analysis model for the activity of metal complex-catalyzed conjugated diene polymerization is implemented.

[0211] An embodiment of the present invention further provides a computer program product, which includes a computer program. When the computer program is executed by a processor, the above-mentioned method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization is implemented.

[0212] Embodiment 1:

[0213] This embodiment provides a method for constructing an analysis model for the polymerization activity of E-1,3-isoprene (conjugated diene) catalyzed by a metal complex, comprising:

[0214] Step 1: constructing a conjugated diene monomer (i.e., E-1,3-isoprene) model, different metal complex catalyst models, and coordination complex models of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst; specifically comprising:

[0215] 1.1. Using GaussView software to preliminarily construct a 3D molecular structure model of a conjugated diene monomer (E-1,3-isoprene); using GaussView software to preliminarily construct a 3D molecular structure model of an original metal complex catalyst, and then by changing the metal center, bridging heteroatoms, connecting groups between bridging heteroatoms and substituents on the aromatic ring in the catalyst molecular structure, construct 3D molecular structure models of different metal complex catalysts; respectively construct 3D molecular structure models of the coordination complex of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst, wherein the coordination complex of the metal complex catalyst and the conjugated diene monomer is a molecule of conjugated diene coordinated to the metal complex center. 3 -complex; and export the model file in gjf format;

[0216] 1.2. Use Gaussian 16 software (a quantum chemistry software) to perform geometry optimization and frequency analysis on each 3D molecular structure model preliminarily constructed using GaussView software to obtain a thermodynamically stable 3D molecular structure model of a conjugated diene monomer, i.e., the conjugated diene monomer model, a thermodynamically stable 3D molecular structure model of each metal complex catalyst, i.e., the metal complex catalyst model, and a thermodynamically stable 3D molecular structure model of a coordination complex of each metal complex catalyst and a conjugated diene monomer, i.e., the 3D molecular structure model of the coordination complex of each metal complex catalyst and a conjugated diene monomer, and output them in the form of a log file; in the process of geometry optimization and frequency analysis, the theoretical calculation method used is TPSSTPSS / CC-PVDZ (PP), without any symmetry restrictions, and when the frequency values ​​are all positive, it is determined that the molecular structure model at this time is a thermodynamically stable molecular structure model.

[0217] Step 2: Based on the coordination complex model of each metal complex catalyst and the conjugated diene monomer, a transition state model of the conjugated diene monomer inserted into the metal complex catalyst corresponding to each metal complex catalyst is constructed; specifically comprising:

[0218] 2.1. Based on the coordination complex model of each metal complex catalyst and the conjugated diene monomer, the transition state configuration of the conjugated diene monomer corresponding to each metal complex catalyst inserted into the metal complex catalyst was preliminarily determined using the opt=TS method using GaussView software, and the configuration file was exported in gjf format;

[0219] 2.2. Use Gaussian 16 software (a quantum chemistry software) to perform geometric structure optimization and frequency analysis on each transition state configuration preliminarily constructed using GaussView software, and obtain the transition state configuration of each thermodynamically stable conjugated diene monomer inserted into the metal complex catalyst, that is, the transition state model of each conjugated diene monomer inserted into the metal complex catalyst, and output it in the form of a log file; in the process of geometric structure optimization and frequency analysis, the theoretical calculation method used is TPSSTPSS / CC-PVDZ (PP), and the correctness of the result is verified by the intrinsic reaction coordinate method (IRC), without any symmetry restrictions. When there is only one negative value in the frequency value, the chemical bond vibration mode of the transition state configuration at this time is combined to determine whether it is a reasonable transition state configuration (wherein, when the vibration mode corresponding to the imaginary frequency (that is, the frequency with a negative frequency value) connects the direction of the coordination complex and the product, the transition state configuration is considered to be reasonable).

[0220] Step 3, based on the conjugated diene monomer model, the metal complex catalyst model, the coordination complex model of the metal complex catalyst and the conjugated diene monomer, and the transition state model of the conjugated diene monomer inserted into the metal complex catalyst, determining the reaction energy barrier value of the conjugated diene polymerization catalyzed by each metal complex catalyst; specifically comprising:

[0221] 3.1. Read the Gibbs free energy of the conjugated diene monomer, the Gibbs free energy of each metal complex catalyst, and the Gibbs free energy of the coordination complex of each metal complex catalyst and the conjugated diene monomer from the log file output in step 1.2, and save them in an Excel table;

[0222] 3.2. Read the Gibbs free energy of the transition state of each conjugated diene monomer inserted into the metal complex catalyst from the log file output in step 2.2, and save it in an Excel table;

[0223] 3.3. For each metal complex catalyst, respectively, taking the energy sum of the Gibbs free energy of the conjugated diene monomer and the metal complex catalyst as the zero point, determine the energy difference of the Gibbs free energy of the coordination complex of the metal complex catalyst and the conjugated diene monomer relative to the zero point, i.e., the first energy difference, and the energy difference of the transition state of the conjugated diene monomer inserted into the metal complex catalyst relative to the zero point, i.e., the second energy difference;

[0224] 3.4. For each metal complex catalyst, the first energy difference and the second energy difference corresponding to the metal complex catalyst are used to determine the reaction energy barrier value of the metal complex catalyst for catalyzing the polymerization of conjugated dienes in, Equal to the second energy difference minus the first energy difference.

[0225] Step 4: Based on the models of the metal complex catalysts, respectively construct the models of the catalyst precursors corresponding to the metal complex catalysts; wherein the catalyst precursors corresponding to the metal complex catalysts are dichlorides of the metal complexes;

[0226] Specifically include:

[0227] 4.1. Use GaussView software to preliminarily construct the 3D molecular structure model of the catalyst precursor corresponding to each metal complex catalyst (such as Figure 5 Specifically, for each metal complex catalyst model, delete the η on the metal complex molecule in the metal complex catalyst model. 3 -coordinated alkyl chains and adding two chlorine atoms connected to the central metal to form a 3D molecular structure of the dichloride of the metal complex, completing the construction of the 3D molecular structure model of the catalyst precursor; 4.2, using Gaussian 16 software (a quantum chemistry software) to perform geometric structure optimization and frequency analysis on each 3D molecular structure model preliminarily constructed using GaussView software, to obtain the 3D molecular structure model of the catalyst precursor corresponding to each thermodynamically stable metal complex catalyst, that is, the 3D molecular structure model of the catalyst precursor corresponding to each metal complex catalyst, and output it in the form of a log file; in the process of geometric structure optimization and frequency analysis, the theoretical calculation method used is TPSSTPSS / CC-PVDZ (PP), without any symmetry restrictions, and when the frequency values ​​are all positive, it is determined that the molecular structure model at this time is a thermodynamically stable molecular structure model.

[0228] Step 5: Determine the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst based on the model of each catalyst precursor; specifically comprising:

[0229] Based on the model of each catalyst precursor, the values ​​of 10 quantum chemical parameters of each catalyst precursor were calculated respectively; the 10 quantum chemical parameters include the molecular dipole moment (μ), the highest occupied molecular orbital energy (E HOMO ), the mulliken charge (q M ), the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule (q Cl ), the angle between the metal center (M) and the two Cl atoms directly connected to it (∠Cl-M-Cl), the lowest unoccupied molecular orbital energy (E LUMO ), HOMO-LUMO orbital energy level difference (E HOMO-LUMO ), the embedding volume of the molecule (V bur), the average chemical shift (δ) of the two Cl atoms directly connected to the central metal (M) in the molecule, and the average distance (d) from the two Cl atoms directly connected to the central metal (M) in the molecule to the central metal (M);

[0230] The embedding volume (Vbur) value of the catalyst precursor molecule was determined using SambVca 2.1 software; the chemical shift average (δ) value of the two Cl atoms directly connected to the central metal (M) in the catalyst precursor molecule was determined using the chemical shift of the Cl atom in NaCl as the standard.

[0231] Step 6: Combining the reaction energy barrier values ​​of the polymerization of conjugated dienes catalyzed by each metal complex catalyst and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst to construct a database.

[0232] Step 7: Based on the database constructed in step 6, multivariate linear stepwise regression analysis is used to remove the multicollinearity of quantum chemical parameters (only quantum chemical parameters with p-value < 0.05 are retained) and a calculation model of the reaction energy barrier of metal complex catalyst-catalyzed conjugated diene polymerization with respect to the quantum chemical parameters of the catalyst precursor is constructed, i.e., a metal complex-catalyzed conjugated diene polymerization activity analysis model:

[0233]

[0234] In the formula, is the predicted value of the reaction energy barrier for the polymerization of conjugated dienes catalyzed by metal complex catalysts, in kcal / mol; μ is the dipole moment of the molecule, in Debye; E HOMO is the energy of the highest occupied molecular orbital, in Hartree units; q M is the mulliken charge of the metal (M) at the center of the molecule, in units of |e|; q Cl is the average Mulliken charge of the two Cl atoms directly connected to the central metal (M) in the molecule, unit |e|; ∠Cl-M-Cl is the angle between the metal center (M) in the molecule and the two Cl atoms directly connected to it, unit degree (°).

[0235] Step 8: Evaluate the accuracy of the constructed analysis model for the activity of metal complex catalyzing conjugated diene polymerization; specifically including:

[0236] 8.1. Using the constructed metal complex catalytic conjugated diene polymerization activity analysis model, a 5-fold cross-validation was performed on the database constructed in step 6 to obtain the correlation coefficient (R 2 ) and root mean square error (RMSE) were used to evaluate the accuracy of the constructed analysis model for the activity of metal complex-catalyzed conjugated diene polymerization (e.g. Figure 6 shown);

[0237] The correlation coefficient (R 2 ) were 0.8464 / 0.8814 / 0.8917 / 0.9661 / 0.80243, with an average value of 0.878; the corresponding mean square errors (MAE) of the five cross-validation test sets were 2.075 / 2.554 / 1.662 / 0.663 / 3.2786, with an average value of 2.046; the root mean square error (RMSE) was 1.43 kcal / mol, which was within the error range of DFT theoretical calculation (2.0 kcal / mol). It can be seen that the constructed metal complex catalyzed conjugated diene polymerization activity analysis model can accurately predict the metal complex catalyzed conjugated diene polymerization activity;

[0238] 8.2. Construct a metal complex catalyst model different from that in step 1 and a coordination complex model of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst; repeat steps 2 to 6 to re-determine the reaction barrier value of the conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst and construct a new database; use the constructed metal complex catalytic conjugated diene polymerization activity analysis model to externally verify the constructed new database and obtain the correlation coefficient (R 2 ) and root mean square error (RMSE) were used to evaluate the accuracy of the constructed analysis model for the activity of metal complex-catalyzed conjugated diene polymerization (e.g. Figure 7 shown);

[0239] Correlation coefficient (R 2 ) has an average value of 0.865 and a root mean square error (RMSE) of 2.29 kcal / mol. This shows that the constructed analysis model for the polymerization activity of conjugated dienes catalyzed by metal complexes can accurately predict the polymerization activity of conjugated dienes catalyzed by metal complexes.

[0240] Those skilled in the art will appreciate that embodiments of the present invention may be provided as methods, systems, or computer program products. Therefore, the present invention may take the form of a complete hardware embodiment, a complete software embodiment, or an embodiment combining software and hardware. Moreover, the present invention may take the form of a computer program product implemented on one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) containing computer-usable program code.

[0241] The present invention is described with reference to flowcharts and / or block diagrams of methods, devices (systems), and computer program products according to embodiments of the present invention. It should be understood that each process and / or block in the flowchart and / or block diagram, as well as the combination of processes and / or blocks in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing device to produce a machine, so that the instructions executed by the processor of the computer or other programmable data processing device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1 A device that provides the functions specified in a block or multiple blocks.

[0242] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce an article of manufacture comprising an instruction device, which implements the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0243] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operating steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing instructions for implementing the process. Figure 1 A process or multiple processes and / or boxes Figure 1 The steps for the functions specified in one or more boxes.

[0244] The specific embodiments described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific embodiment of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. A method for constructing an analytical model for the activity of metal complex-catalyzed conjugated diene polymerization, the method comprising: Obtain the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by different metal complex catalysts; Obtaining quantum chemical parameter values ​​of catalyst precursors corresponding to each metal complex catalyst; Based on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst, a calculation model of the reaction energy barrier of conjugated diene polymerization catalyzed by the metal complex catalyst with respect to the quantum chemical parameters of the catalyst precursor is constructed, namely, an analysis model of the activity of conjugated diene polymerization catalyzed by the metal complex.

2. The method according to claim 1, wherein: The different metal complex catalysts include multiple metal complex catalysts with different metal centers, multiple metal complex catalysts with different bridging heteroatoms, multiple metal complex catalysts with different connecting groups between bridging heteroatoms, and multiple metal complex catalysts with different substituents on aromatic rings.

3. The method according to claim 1, wherein: The catalyst precursor corresponding to the metal complex catalyst is the dichloride of the metal complex.

4. The method according to claim 1, wherein: The method of obtaining the reaction energy barrier values ​​of the polymerization of conjugated dienes catalyzed by different metal complex catalysts comprises: Constructing a conjugated diene monomer model, different metal complex catalyst models, and coordination complex models of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst; Based on the coordination complex model of each metal complex catalyst and the conjugated diene monomer, a transition state model corresponding to each metal complex catalyst and the insertion of the conjugated diene monomer into the metal complex catalyst is constructed; Based on the conjugated diene monomer model, the metal complex catalyst model, the coordination complex model of the metal complex catalyst and the conjugated diene monomer, and the transition state model of the conjugated diene monomer inserted into the metal complex catalyst, the reaction energy barrier values ​​of the conjugated diene polymerization catalyzed by each metal complex catalyst are determined; The step of obtaining the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst comprises: Based on the models of each metal complex catalyst, the models of the catalyst precursors corresponding to each metal complex catalyst are respectively constructed; Based on the model of each catalyst precursor, the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst is determined.

5. The method according to claim 4, wherein: The coordination complex of the metal complex catalyst and the conjugated diene monomer is a molecule of conjugated diene coordinated to the center of the metal complex. 3 -complexes.

6. The method according to claim 4, wherein: Constructing a conjugated diene monomer model, different metal complex catalyst models, and coordination complex models of the metal complex catalyst and the conjugated diene monomer corresponding to each metal complex catalyst include: Preliminary construction of 3D molecular structure models of conjugated diene monomers, 3D molecular structure models of different metal complex catalysts, and 3D molecular structure models of coordination complexes of metal complex catalysts and conjugated diene monomers corresponding to each metal complex catalyst; Density functional theory is used to perform geometric structure optimization and frequency analysis on each of the initially constructed 3D molecular structure models, to obtain a 3D molecular structure model of a thermodynamically stable conjugated diene monomer, i.e., the conjugated diene monomer model, a 3D molecular structure model of each thermodynamically stable metal complex catalyst, i.e., each metal complex catalyst model, and a 3D molecular structure model of a thermodynamically stable coordination complex of each metal complex catalyst and a conjugated diene monomer, i.e., a 3D molecular structure model of a coordination complex of each metal complex catalyst and a conjugated diene monomer; Based on the coordination complex model of each metal complex catalyst and the conjugated diene monomer, the transition state model of the conjugated diene monomer inserted into the metal complex catalyst corresponding to each metal complex catalyst is constructed, including: Based on the coordination complex model of each metal complex catalyst and conjugated diene monomer, the opt=TS method was used to preliminarily determine the transition state configuration of the conjugated diene monomer inserted into the metal complex catalyst corresponding to each metal complex catalyst; Density functional theory was used to perform geometric structure optimization and frequency analysis on each transition state configuration initially determined, and a reasonable transition state configuration of each conjugated diene monomer inserted into the metal complex catalyst was obtained, namely, a transition state model of each conjugated diene monomer inserted into the metal complex catalyst; Based on the conjugated diene monomer model, the metal complex catalyst model, the coordination complex model of the metal complex catalyst and the conjugated diene monomer, and the transition state model of the conjugated diene monomer inserted into the metal complex catalyst, the reaction energy barrier values ​​of the conjugated diene polymerization catalyzed by each metal complex catalyst are determined, including: Based on the conjugated diene monomer model, the metal complex catalyst model, the coordination complex model of the metal complex catalyst and the conjugated diene monomer, and the transition state model of the conjugated diene monomer inserted into the metal complex catalyst, the Gibbs free energy of the conjugated diene monomer, the Gibbs free energy of each metal complex catalyst, the Gibbs free energy of the coordination complex of each metal complex catalyst and the conjugated diene monomer, and the Gibbs free energy of the transition state of each conjugated diene monomer inserted into the metal complex catalyst are determined respectively; For each metal complex catalyst, respectively, taking the energy sum of the Gibbs free energy of the conjugated diene monomer and the metal complex catalyst as the zero point, determining the energy difference of the Gibbs free energy of the coordination complex of the metal complex catalyst and the conjugated diene monomer relative to the zero point, i.e., the first energy difference, and the energy difference of the transition state of the conjugated diene monomer inserted into the metal complex catalyst relative to the zero point, i.e., the second energy difference; For each metal complex catalyst, respectively, using the first energy difference and the second energy difference corresponding to the metal complex catalyst, determine the reaction energy barrier value of the metal complex catalyst for catalyzing the polymerization of conjugated dienes; Based on the models of each metal complex catalyst, the models of catalyst precursors corresponding to each metal complex catalyst are constructed respectively, including: Based on the catalyst models of each metal complex, a 3D molecular structure model of the catalyst precursor corresponding to each metal complex catalyst was preliminarily constructed; Density functional theory is used to perform geometric structure optimization and frequency analysis on each of the initially constructed 3D molecular structure models, thereby obtaining the 3D molecular structure model of the catalyst precursor corresponding to each thermodynamically stable metal complex catalyst, that is, the 3D molecular structure model of the catalyst precursor corresponding to each of the metal complex catalysts.

7. The method according to claim 3, wherein: Among the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst obtained, the quantum chemical parameters include the dipole moment of the molecule, the highest occupied molecular orbital energy, the Mulliken charge of the molecular central metal, the average Mulliken charge of two Cl atoms directly connected to the central metal in the molecule, the angle between the metal center and the two Cl atoms directly connected to it in the molecule, optionally the lowest unoccupied molecular orbital energy, optionally the HOMO-LUMO orbital energy level difference, optionally the embedding volume of the molecule, optionally the average chemical shift of two Cl atoms directly connected to the central metal in the molecule, and optionally the average distance between two Cl atoms directly connected to the central metal in the molecule and the central metal.

8. The method according to claim 1, wherein: Based on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst, a calculation model of the reaction energy barrier of conjugated diene polymerization catalyzed by the metal complex catalyst with respect to the quantum chemical parameters of the catalyst precursor is constructed, that is, the activity analysis model of conjugated diene polymerization catalyzed by the metal complex includes: Based on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst, multivariate linear stepwise regression analysis was used to remove the multicollinearity of the quantum chemical parameters and to construct a calculation model of the reaction energy barrier of conjugated diene polymerization catalyzed by metal complex catalysts with respect to the quantum chemical parameters of the catalyst precursor, namely, an activity analysis model for conjugated diene polymerization catalyzed by metal complexes.

9. The method according to claim 3, wherein: The activity analysis model of metal complex catalyzed conjugated diene polymerization is a calculation model of the reaction energy barrier of metal complex catalyst catalyzed conjugated diene polymerization with respect to the dipole moment of the catalyst precursor molecule, the highest occupied molecular orbital energy, the Mulliken charge of the molecular center metal, the average Mulliken charge of the two Cl atoms directly connected to the central metal in the molecule, and the angle between the metal center and the two Cl atoms directly connected to it in the molecule; Preferably, the analysis model of the activity of metal complex catalyzed conjugated diene polymerization is: In the formula, is the predicted value of the reaction energy barrier for the polymerization of conjugated dienes catalyzed by metal complex catalysts, in kcal / mol; μ is the dipole moment of the molecule, in Debye; E HOMO is the energy of the highest occupied molecular orbital, in Hartree units; q M is the Mulliken charge of the metal at the center of the molecule, unit |e|; q Cl is the average Mulliken charge of the two Cl atoms directly connected to the central metal in the molecule, unit |e|; ∠Cl-M-Cl is the angle between the metal center in the molecule and the two Cl atoms directly connected to it, unit degree; a1, a2, a3, a4, a5, a6 are coefficients.

10. The method according to claim 1, wherein: The method for constructing an analysis model for the activity of metal complex-catalyzed conjugated diene polymerization may also include: The accuracy of the constructed analytical model for the activity of metal complex-catalyzed conjugated diene polymerization was evaluated.

11. A method for analyzing the activity of metal complex-catalyzed conjugated diene polymerization, the method comprising: Obtaining quantum chemical parameter values ​​of a catalyst precursor corresponding to the target metal complex catalyst, wherein the quantum chemical parameters are quantum chemical parameters involved in the constructed metal complex catalytic target conjugated diene polymerization activity analysis model; Based on the obtained quantum chemical parameter values ​​of the catalyst precursor corresponding to the target metal complex catalyst, the metal complex-catalyzed conjugated diene polymerization activity analysis model constructed by the metal complex-catalyzed conjugated diene polymerization activity analysis model according to any one of claims 1 to 10 is used to determine the reaction energy barrier value of the target metal complex catalyst-catalyzed conjugated diene polymerization.

12. A device for constructing an analytical model for the activity of metal complex-catalyzed conjugated diene polymerization, the device comprising: Reaction energy barrier value acquisition module: used to obtain the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by different metal complex catalysts; Quantum chemical parameter value acquisition module: used to obtain the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst; Activity analysis model construction module: It is used to construct a calculation model of the reaction energy barrier of conjugated diene polymerization catalyzed by metal complex catalysts with respect to the quantum chemical parameters of the catalyst precursor, i.e., the activity analysis model of conjugated diene polymerization catalyzed by metal complex catalysts, based on the reaction energy barrier values ​​of conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter values ​​of the catalyst precursor corresponding to each metal complex catalyst.

13. The device according to claim 12, wherein: The different metal complex catalysts include multiple metal complex catalysts with different metal centers, multiple metal complex catalysts with different bridging heteroatoms, multiple metal complex catalysts with different connecting groups between bridging heteroatoms, and multiple metal complex catalysts with different substituents on aromatic rings.

14. The device according to claim 12, wherein: The catalyst precursor corresponding to the metal complex catalyst is the dichloride of the metal complex.

15. The device according to claim 14, wherein: The quantum chemical parameter types of the quantum chemical parameter values ​​determined by the quantum chemical parameter value determination submodule include the dipole moment of the molecule, the highest occupied molecular orbital energy, the mulliken charge of the central metal of the molecule, the average mulliken charge of two Cl atoms directly connected to the central metal in the molecule, the angle between the metal center and the two Cl atoms directly connected to it in the molecule, optionally the lowest unoccupied molecular orbital energy, optionally the HOMO-LUMO orbital energy level difference, optionally the embedding volume of the molecule, optionally the average chemical shift of two Cl atoms directly connected to the central metal in the molecule, and optionally the average distance between two Cl atoms directly connected to the central metal in the molecule and the central metal.

16. The device according to claim 14, wherein: The activity analysis model of metal complex catalyzed conjugated diene polymerization is a calculation model of the reaction energy barrier of metal complex catalyst catalyzed conjugated diene polymerization with respect to the dipole moment of the catalyst precursor molecule, the highest occupied molecular orbital energy, the mulliken charge of the molecular center metal, the average mulliken charge of the two Cl atoms directly connected to the central metal in the molecule, and the angle between the metal center and the two Cl atoms directly connected to it in the molecule; Preferably, the analysis model of the activity of metal complex catalyzed conjugated diene polymerization is: In the formula, is the predicted value of the reaction energy barrier for the polymerization of conjugated dienes catalyzed by metal complex catalysts, in kcal / mol; μ is the dipole moment of the molecule, in Debye; E HOMO is the energy of the highest occupied molecular orbital, in Hartree units; q M is the Mulliken charge of the metal at the center of the molecule, unit |e|; q Cl is the average Mulliken charge of the two Cl atoms directly connected to the central metal in the molecule, unit |e|; ∠Cl-M-Cl is the angle between the metal center in the molecule and the two Cl atoms directly connected to it, unit degree; a1, a2, a3, a4, a5, a6 are coefficients.

17. A device for analyzing the activity of conjugated diene polymerization catalyzed by a metal complex, the device comprising: Parameter value acquisition module: used to obtain the quantum chemical parameter values ​​of the catalyst precursor corresponding to the target metal complex catalyst, wherein the quantum chemical parameters are the quantum chemical parameters involved in the constructed metal complex catalytic target conjugated diene polymerization activity analysis model; Activity analysis module: used to determine the reaction energy barrier value of the target conjugated diene polymerization catalyzed by the target metal complex catalyst based on the obtained quantum chemical parameter value of the catalyst precursor corresponding to the target metal complex catalyst, and using the metal complex catalyzed conjugated diene polymerization activity analysis model constructed by the metal complex catalyzed conjugated diene polymerization activity analysis model construction device described in any one of claims 12 to 16.

18. A computer device comprising a memory, a processor and a computer program stored in the memory and executable on the processor, characterized in that: When the processor executes the computer program, the method according to any one of claims 1 to 10 and / or the method according to claim 11 is implemented.

19. A computer-readable storage medium storing a computer program, wherein the computer program, when executed by a processor, implements the method according to any one of claims 1 to 10 and / or the method according to claim 11.

20. A computer program product, comprising a computer program, wherein when the computer program is executed by a processor, the computer program implements the method according to any one of claims 1 to 10 and / or the method according to claim 11.

Images