Near-infrared second-region fluorescent molecular aggregate light absorption intensity evaluation method and system

Abstract

The present invention provides a method and system for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates, which relates to the technical field of fluorescent probes and includes: constructing the structure of near-infrared second-region fluorescent molecular aggregates, selecting multiple representative conformations within the aggregates, and establishing a hierarchical calculation model including a high-level region and a low-level region; optimizing the structures of the multiple representative conformations to obtain their stable configurations, further performing excited-state calculations, and obtaining the transition energy parameters and transition dipole moment parameters of each representative conformation; calculating a comprehensive consideration factor of the near-infrared second-region fluorescent molecular aggregates in combination with the transition parameters and the number of representative conformations; and evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregates according to the comprehensive consideration factor. The present invention significantly improves the efficiency of evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates, and provides important theoretical support and scientific basis for the performance optimization and experimental design of high-performance near-infrared second-region fluorescent molecular aggregates.

Description

Technical Field

[0001] The present invention relates to the technical field of fluorescent probes, and particularly to a method and system for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates. Background Art

[0002] The statements in this section merely provide background technologies related to the present disclosure and do not necessarily constitute prior art.

[0003] Fluorescence imaging technology has become an important tool for disease diagnosis, surgical navigation, and drug research and development in the biomedical field due to its non-invasive, highly sensitive, and real-time monitoring capabilities. Among them, near-infrared second-region fluorescence imaging is regarded as a key technology to break through the limitations of traditional visible light and near-infrared first-region imaging because of its deeper tissue penetration, lower autofluorescence interference, and higher spatial resolution, and shows great application potential in fields such as in vivo imaging and tumor detection.

[0004] In recent years, the development of high-performance near-infrared second-region fluorescent molecules has become a research hotspot. However, in aqueous solutions or physiological environments, these fluorescent molecules are prone to uncontrollable aggregation, resulting in a serious aggregation-induced fluorescence quenching effect, significantly reducing their fluorescence brightness and imaging quality. Research shows that enhancing the light absorption intensity of fluorescent molecular aggregates can effectively promote the absorption of excitation light and improve the signal-to-noise ratio of fluorescence imaging. Therefore, in order to optimize the performance of near-infrared second-region fluorescent molecules, it is necessary to accurately evaluate the light absorption intensity of their aggregated states.

[0005] Currently, the measurement of the light absorption intensity of near-infrared second-region fluorescent molecular aggregates mainly relies on experimental methods, but there are the following problems: (1) Subtle changes in experimental conditions (such as concentration, temperature, solvent environment) will significantly affect the reproducibility of the light absorption intensity; (2) The structure of molecular aggregates is complex and the microscopic conformations are diverse, and it is difficult for traditional methods to comprehensively capture the synergistic effect of transition energy and transition dipole moment; (3) The experimental verification period is long, the cost is high, and it is difficult to achieve high-throughput screening. Summary of the Invention

[0006] To solve the above problems, the present invention provides a method and system for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates. Based on the structural information of molecular monomers, an effective correlation between the structure of near-infrared second-region fluorescent molecules and the light absorption intensity of their aggregates is constructed by comprehensively analyzing three key dimensions of molecular transition energy, transition dipole moment, and the number of representative conformations and performing weighted processing.

[0007] The first aspect of the present invention provides a method for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates, including:

[0008] S1: Construct the structure of near-infrared second-window fluorescent molecular aggregates, select multiple representative conformations within the aggregates, and establish a hierarchical calculation model including a high-level region and a low-level region;

[0009] S2: Based on the established hierarchical calculation model, optimize the structures of multiple representative conformations to obtain their stable configurations, and perform excited-state calculations on the stable configurations to obtain the transition energy parameters and transition dipole moment parameters of each representative conformation;

[0010] S3: Combine the transition energy parameters, transition dipole moment parameters, and the number of representative conformations to calculate the comprehensive consideration factor of the near-infrared second-window fluorescent molecular aggregates;

[0011] S4: Evaluate the light absorption intensity of the near-infrared second-window fluorescent molecular aggregates according to the comprehensive consideration factor, and screen out the molecular aggregates with the highest light absorption intensity.

[0012] Furthermore, S1 specifically includes:

[0013] S1.1: Use molecular modeling software to construct the structure of near-infrared second-window fluorescent molecular aggregates containing a preset number of molecular monomers;

[0014] S1.2: Select no less than a preset percentage of the preset number of molecular monomers from the constructed aggregate structure n as representative conformations;

[0015] S1.3: Set the molecular monomers selected as representative conformations as the high-level region, and set the environmental molecules within a preset distance range as the low-level region to complete the establishment of the hierarchical calculation model.

[0016] Furthermore, S2 specifically includes:

[0017] S2.1: Based on the established hierarchical calculation model, simulate the high-level region and the low-level region respectively using quantum mechanics methods and molecular mechanics methods, freeze the molecules in the low-level region, optimize the structure to obtain the stable configuration of the representative conformation, and perform excited-state calculations on the stable configuration to obtain the excited-state calculation results;

[0018] S2.2: Extract the transition energy and transition dipole moment corresponding to the state with the largest oscillator strength from the excited-state calculation results as the transition energy parameters and transition dipole moment parameters of each representative conformation.

[0019] Furthermore, the calculation of the comprehensive consideration factor in S3 includes:

[0020] S3.1: Extract the maximum value from the transition energy parameters of each representative conformation and extract the maximum value Extract the maximum value , construct a parameter matrix ;

[0021] S3.2: Calculate the column sum of the parameter matrix A , and construct a column matrix with , as elements P i ; ;

[0022] S3.3: Multiply the parameter matrix A by the column matrix P to obtain a matrix with two rows and one column , and make the elements of the first row and the second row of the matrix AP equal to AP 1 and AP 2 respectively;

[0023] S3.4: Based on AP 1, AP 2 and n calculate the comprehensive consideration factor of the near-infrared second-region fluorescent molecular aggregate, and its value is equal to AP 1 multiplied by AP the square of 2 and then divided by n the cube of.

[0024] Further, when evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate in S4, the larger the value of the comprehensive consideration factor, the higher the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate, so as to screen out the molecular aggregate with the highest light absorption intensity.

[0025] Further, when simulating the high-level region and the low-level region by using the quantum mechanics method and the molecular mechanics method, the high-level region is processed by the B3LYP functional of the quantum mechanics method, and the low-level region is processed by the UFF force field of the molecular mechanics method.

[0026] Further, the hierarchical calculation model is the ONIOM model.

[0027] The second aspect of the present invention provides a system for evaluating the light absorption intensity of a near-infrared second-region fluorescent molecular aggregate, including:

[0028] An aggregate and hierarchical model construction unit, configured to construct the structure of the near-infrared second-region fluorescent molecular aggregate, select multiple representative conformations in the aggregate, and establish a hierarchical calculation model including a high-level region and a low-level region;

[0029] A transition parameter acquisition unit, which is used to optimize the structures of multiple representative conformations based on the established hierarchical calculation model to obtain their stable configurations, and perform excited state calculations on the stable configurations to obtain the transition energy parameters and transition dipole moment parameters of each representative conformation;

[0030] A comprehensive consideration factor calculation unit, which is used to calculate the comprehensive consideration factor of the near-infrared second-region fluorescent molecular aggregate by combining the transition energy parameters, the transition dipole moment parameters, and the number of representative conformations;

[0031] A light absorption intensity evaluation unit, which is used to evaluate the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate according to the comprehensive consideration factor, and screen out the molecular aggregate with the highest light absorption intensity.

[0032] The third aspect of the present invention provides an apparatus for evaluating the light absorption intensity of a near-infrared second-region fluorescent molecular aggregate. The device includes a memory and a processor; the memory is used to store a computer program; the processor is used to implement the above-mentioned method for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate when executing the computer program.

[0033] The fourth aspect of the present invention provides a computer-readable storage medium, on which a computer program is stored. When the computer program is executed by a processor, the above-mentioned method for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate is implemented.

[0034] Compared with the prior art, the method and system for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate provided by the present invention have the following beneficial effects:

[0035] (1) The method provided by the present invention accurately simulates the electronic transition behavior of multiple conformations of the molecular aggregate through a hierarchical calculation model (such as ONIOM) in combination with quantum mechanics and molecular mechanics, avoids the influence of experimental condition fluctuations on the results, and significantly improves the evaluation efficiency and repeatability of the light absorption intensity of the fluorescent molecular aggregate;

[0036] (2) The method provided by the present invention constructs a parameter matrix based on the maximum values of the transition energy and the transition dipole moment A , and introduces a column matrix P and the parameter matrix A to multiply, and then combines the number of representative conformations n to generate a comprehensive consideration factor, comprehensively quantifying the light absorption characteristics of the molecular aggregate;

[0037] (3) The method provided by the present invention replaces a large number of experimental trials and errors through theoretical calculations, reduces reagent consumption and equipment dependence, shortens the R & D cycle, and provides efficient guidance for the screening and structure optimization of high-performance fluorescent molecules;

[0038] (4)Regardless of the complexity of the molecular aggregate structure, the method provided by the present invention can achieve universal evaluation by dynamically adjusting the calculation region (high-level / low-level division) and parameter weights, and is applicable to the requirements of multiple fields such as biomedical imaging and environmental monitoring. BRIEF DESCRIPTION OF THE DRAWINGS

[0039] The attached drawings forming a part of this disclosure are used to provide a further understanding of the disclosure. The schematic embodiments and descriptions thereof of the disclosure are used to explain the disclosure and do not constitute an improper limitation of the disclosure.

[0040] Figure 1 is a block diagram of the steps of the method for evaluating the light absorption intensity of fluorescent molecular aggregates provided by the present invention;

[0041] Figure 2 is a flowchart of the steps of the method for evaluating the light absorption intensity of fluorescent molecular aggregates provided by the present invention;

[0042] Figure 3 is a schematic structural diagram of Mol1 provided by the present invention;

[0043] Figure 4 is a schematic structural diagram of Mol2 provided by the present invention.

[0044] Figure 5 is a schematic structural diagram of the Mol1 molecular aggregate provided by the present invention;

[0045] Figure 6 is a schematic structural diagram of the Mol2 molecular aggregate provided by the present invention;

[0046] Figure 7 is the representative conformation of Mol1 provided by the present invention (shown in red);

[0047] Figure 8 is a schematic structural diagram of Mol3 provided by the present invention;

[0048] Figure 9 is the representative conformation of Mol3 provided by the present invention (shown in red);

[0049] Figure 10 is a schematic diagram of the system for evaluating the light absorption intensity of fluorescent molecular aggregates provided by the present invention. DETAILED DESCRIPTION OF THE INVENTION

[0050] It should be noted that the following detailed description is exemplary and is intended to provide further explanation of the present invention. Unless otherwise specified, all technical and scientific terms used in the present invention have the same meaning as commonly understood by those of ordinary skill in the technical field to which the present invention belongs.

[0051] It should be noted that the terms used herein are only for describing specific embodiments and are not intended to limit the exemplary embodiments according to the present invention. As used herein, unless the context clearly indicates otherwise, the singular forms are also intended to include the plural forms. In addition, it should be understood that the terms "comprising" and "having" and any variations thereof are intended to cover non-exclusive inclusion. For example, a process, method, system, product or device that includes a series of steps or units does not necessarily limit to those steps or units clearly listed, but may include other steps or units that are not clearly listed or are inherent to these processes, methods, products or devices.

[0052] In the case of no conflict, the embodiments in the present invention and the features in the embodiments can be combined with each other.

[0053] All data acquisition in this embodiment is based on compliance with laws, regulations and user consent, and is a legal application of the data.

[0054] Embodiment 1

[0055] Please refer to the attached drawings of the specification Figure 1 and Figure 2 , Figure 1 is a block diagram of the steps of the method for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates provided by the present invention, Figure 2 is a flowchart of the steps of the method for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates provided by the present invention. From Figure 1 and Figure 2 it can be seen that a method for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates includes:

[0056] S1: Construct the structure of near-infrared second-region fluorescent molecular aggregates, select a plurality of representative conformations within the aggregates, and establish a hierarchical calculation model including a high-level region and a low-level region;

[0057] Specifically, S1 specifically includes:

[0058] S1.1: Use molecular modeling software to construct the structure of near-infrared second-region fluorescent molecular aggregates containing a preset number of molecular monomers;

[0059] S1.2: Select no less than a preset percentage of the n molecular monomers from the constructed aggregate structure as representative conformations;

[0060] S1.3: Set the molecular monomers selected as representative conformations as the high-level region, and set the environmental molecules within a preset distance range as the low-level region to complete the establishment of the hierarchical calculation model.

[0061] As a specific implementation, the molecular modeling software uses Packmol software, with the preset number of molecular monomers being no less than 50 and the preset percentage being 3%.

[0062] S2: Based on the established hierarchical calculation model, perform structural optimization on multiple representative conformations to obtain their stable configurations, and perform excited-state calculations on the stable configurations to obtain the transition energy parameters and transition dipole moment parameters of each representative conformation;

[0063] Specifically, S2 specifically includes:

[0064] S2.1: Based on the established hierarchical calculation model, simulate the high-level region and the low-level region using quantum mechanics methods and molecular mechanics methods respectively, freeze the molecules in the low-level region, obtain the stable configuration of the representative conformation through structural optimization, and perform excited-state calculations on the stable configuration to obtain the excited-state calculation results;

[0065] S2.2: Extract the transition energy and transition dipole moment corresponding to the state with the maximum oscillator strength from the excited-state calculation results as the transition energy parameters and transition dipole moment parameters of each representative conformation.

[0066] In S2, by stepwise optimizing the ground-state conformation and then performing excited-state calculations, the accuracy of the electronic transition parameters is ensured. At the same time, the state with the maximum oscillator strength is extracted, which is directly related to the light absorption performance, avoiding interference from invalid data and improving the efficiency of parameter extraction.

[0067] S3: Calculate the comprehensive consideration factor of the near-infrared second-region fluorescent molecule aggregates based on the transition energy parameters, transition dipole moment parameters, and the number of representative conformations;

[0068] Specifically, the calculation of the comprehensive consideration factor in S3 includes:

[0069] S3.1: Extract the maximum value from the transition energy parameters of each representative conformation , and extract the maximum value from the transition dipole moment parameters of each representative conformation , and construct a parameter matrix ; By extracting the maximum values of the transition energy and the transition dipole moment, a parameter matrix is constructed to highlight the contribution of the dominant conformations and strengthen the representativeness of the evaluation results;

[0070] S3.2: Calculate the column sum A of the parameter matrix , , and construct a column matrix P i with ; Introduce a column matrix to weight the parameter matrix, dynamically adjust the weight in combination with the number of conformations, and realize the quantification of the synergistic effect of multi-dimensional parameters;

[0071] S3.3: Multiply the parameter matrix A by the column matrix P to obtain a matrix with two rows and one column. Let the elements in the first row and the second row of the matrix AP be equal to AP 1 and AP 2 respectively;

[0072] S3.4: Based on AP 1, AP 2 and n calculate the comprehensive consideration factor of the near-infrared second-region fluorescent molecular aggregate, and its value is equal to AP 1 multiplied by AP the square of 2 and then divided by n the cube of.

[0073] Specifically, the calculation formula of the comprehensive consideration factor is as follows:

[0074] .

[0075] The present invention realizes the rapid screening of the optimal molecular aggregate with a single quantitative index, the comprehensive consideration factor, and avoids the time-consuming and laborious complex experimental verification.

[0076] S4: Evaluate the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate according to the comprehensive consideration factor, and screen out the molecular aggregate with high absorption intensity.

[0077] Specifically, when evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate in S4, the larger the value of the comprehensive consideration factor, the higher the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate, so as to screen out the molecular aggregate with the highest light absorption intensity.

[0078] Specifically, the B3LYP functional of the quantum mechanics method is used for processing in the high-level region, and the UFF force field of the molecular mechanics method is used for processing in the low-level region. The B3LYP functional is a hybrid density functional theory (DFT) method that combines the exact Hartree-Fock exchange energy with the gradient-corrected functional and is widely used in molecular electronic structure calculations. Its advantage lies in balancing the calculation accuracy and efficiency and is particularly suitable for the prediction of excited-state energies and transition dipole moments. The UFF force field (Universal Force Field) is a general molecular mechanics force field that efficiently simulates the conformational changes of macromolecular systems by parameterizing the interactions between atoms (such as bond lengths, bond angles, and van der Waals forces). In the present invention, it is used for the molecular mechanics optimization of the low-level calculation region to reduce the overall calculation cost.

[0079] Specifically, the hierarchical calculation model is the ONIOM model. The ONIOM model is a hierarchical calculation model that divides the system into a high layer (high-precision quantum mechanics treatment) and a low layer (low-precision molecular mechanics treatment) region, and balances the calculation accuracy and efficiency by coupling the two. In the present invention, it is used to process the differential simulation of the core molecule and the environment in the fluorescent molecule aggregate, ensuring the calculation accuracy of the key region while taking into account the optimization of computing resources.

[0080] In a specific embodiment, by referring to experimental literature on near-infrared second-window fluorescence imaging, the structural skeletons of two aggregation-induced emission near-infrared second-window fluorescent molecules were collected (as Figure 3 and Figure 4 shown), and were named Mol1 and Mol2 respectively. Further, the method for evaluating the light absorption intensity of the Mol1 molecular aggregate and the Mol2 molecular aggregate includes the following steps:

[0081] Step 1: Construct the structures of the Mol1 molecular aggregate and the Mol2 molecular aggregate respectively, and select 3 representative conformations within each aggregate to establish an ONIOM calculation model, specifically including:

[0082] (1) Use Packmol software to construct the Mol1 molecular aggregate and the Mol2 molecular aggregate containing 80 molecular monomers respectively. The structures of the two aggregates are as Figure 5 and Figure 6 shown;

[0083] (2) Based on the structures of the constructed Mol1 molecular aggregate and Mol2 molecular aggregate, select 3 near-infrared second-window fluorescent molecules in each aggregate as representative research objects (as ​ shown);

[0084] (3) Set the single near-infrared second-window fluorescent molecule selected as the representative research object as the high layer region, and set the environmental molecules within a range of 8 Å around it as the low layer region to establish an ONIOM calculation model.

[0085] Step 2: Based on the established hierarchical calculation model, optimize the structures of multiple representative conformations to obtain their stable configurations, and perform excited state calculations on the stable configurations to obtain the transition energy parameters E and transition dipole moment parameters U , specifically including:

[0086] (1) In the GAUSSIAN software, based on the established ONIOM calculation model, simulate the high layer region and the low layer region respectively using the B3LYP functional and the UFF force field, freeze the molecules in the low layer region, optimize the structures of the representative conformations to obtain their stable configurations, and perform excited state calculations on the stable configurations;

[0087] (2) From the result file calculated from the excited state, find the lines that contain both the string "Excited State" and "f=" simultaneously. The state with the largest f value is the state with the largest oscillator strength, and the corresponding excitation energy and transition dipole moment are used as the transition energy parameter E and the transition dipole moment parameter U , specifically, the transition energy parameters of 3 representative conformations in the Mol1 molecular aggregate E 1 = 1.531 eV, E 2 = 1.219 eV, E 3 = 1.274 eV, and the transition dipole moment parameters U 1 = 8.466 Debye, U 2 = 10.206 Debye, U 3 = 10.092 Debye. The transition energy parameters of 3 representative conformations in the Mol2 molecular aggregate E 1' = 1.482 eV, E 2' = 1.344 eV, E 3' = 1.392 eV, and the transition dipole moment parameters U 1' = 8.541 Debye, U 2' = 8.284 Debye, U 3' = 6.352 Debye (see Table 1);

[0088] Table 1 Transition energy parameters (unit: eV) and transition dipole moment parameters (unit: Debye) of representative conformations in Mol1 molecular aggregate and Mol2 molecular aggregate E (unit: eV) and the transition dipole moment parameters U (unit: Debye)

[0089]

[0090] Step 3: Based on the obtained transition energy parameters E and the transition dipole moment parameters U , define the comprehensive consideration factor I of the light absorption intensity of the Mol1 molecular aggregate I and the comprehensive consideration factor

[0091] ' of the light absorption intensity of the Mol2 molecular aggregate, specifically including: At the same time, the maximum value of 1.482 was extracted from the transition energy of 3 representative conformations in the Mol2 molecular aggregate, and the maximum value of 8.541 was extracted from the transition dipole moment parameter to construct the parameter matrix of Mol2 ;

[0092] (2) Calculate parameter matrix A Mol1 Columns and P 1= 1.830, P 2= 1.796, P 3= 1.821 and use it as an element to construct a column matrix , and at the same time, calculate the parameter matrix A Mol2 Columns and P 1' = 1.830, P 2' = 1.796, P 3' =1.821 and use it as an element to construct a column matrix ;

[0093] (3) The parameter matrix A Mol1 With column matrix P Mol1 Multiply them to get a matrix with two rows and one column , and the parameter matrix A Mol2 With column matrix P Mol2 Multiply them to get a matrix with two rows and one column ,make( ​ 1) Mol1 =7.312,( ​ 2) Mol1 =52.201,( ​ 1) Mol2 =7.827,( ​ 2) Mol2 =43.316;

[0094] (4) According to ( ​ 1) Mol1 =7.312,( ​ 2) Mol1 =52.201 and n =3 Comprehensive consideration factor for calculating the light absorption intensity of Mol1 molecular aggregates , and according to ( ​ 1) Mol2 =7.827,( ​ 2) Mol2 =43.316 and n =3 Comprehensive consideration factor for calculating the light absorption intensity of Mol2 molecular aggregates 。

[0095] Step 4: Based on the above comprehensive consideration factors I and I' evaluate the light absorption intensity of the near-infrared second-region fluorescent molecular aggregates, and screen the molecular aggregates with high absorption intensity. Specifically, the larger the value of the comprehensive consideration factor, the higher the light absorption intensity of the near-infrared second-region fluorescent molecular aggregates. Compared with the comprehensive consideration factor of the light absorption intensity of the Mol2 molecular aggregates, the comprehensive consideration factor of the light absorption intensity of the Mol1 molecular aggregates is larger. It can be determined that the light absorption intensity of the Mol1 molecular aggregates is better, and the Mol1 molecular aggregates are the screened molecular aggregates with high absorption intensity.

[0096] In a specific embodiment, by referring to the experimental literature on near-infrared second-region fluorescence imaging, the structural framework of a near-infrared second-region fluorescent molecule (as shown in ​ ) is collected and named Mol3. Further, the evaluation method for the light absorption intensity of the Mol3 molecular aggregates includes the following steps:

[0097] Step 1: Construct the structure of the Mol3 molecular aggregates, select 4 representative conformations within the aggregates, and establish an ONIOM calculation model, specifically including:

[0098] (1) Use the Packmol software to construct the molecular aggregate structure containing 80 Mol3 molecular monomers;

[0099] (2) Select 4 near-infrared second-region fluorescent molecules in the constructed Mol3 molecular aggregate structure as the representative research objects (as shown in ​ );

[0100] (3) Set a single Mol3 molecule selected as the representative research object as the high-level region, and set the environmental molecules within 8 Å around it as the low-level region to establish an ONIOM calculation model.

[0101] Step 2: Based on the established hierarchical calculation model, optimize the structures of multiple representative conformations to obtain their stable configurations, and perform excited-state calculations on the stable configurations to obtain the transition energy parameters E and transition dipole moment parameters U , specifically including:

[0102] (1) In the GAUSSIAN software, based on the established ONIOM calculation model, simulate the high-level region and the low-level region respectively using the B3LYP functional and the UFF force field, freeze the molecules in the low-level region, optimize the structures of the representative conformations to obtain their stable configurations, and perform excited-state calculations on the stable configurations;

[0103] (2)From the result files calculated from the excited states, find the lines that simultaneously contain the strings "Excited State" and "f =". The state with the largest f value is the state with the largest oscillator strength, and the corresponding excitation energy and transition dipole moment are used as the transition energy parameter E and the transition dipole moment parameter U , specifically, the transition energy parameters of 4 representative conformations in the Mol3 molecular aggregate E 1 = 1.392 eV, E 2 = 1.303 eV, E 3 = 1.333 eV, E 4 = 1.562 eV and the transition dipole moment parameter U 1 = 6.729 Debye, U 2 = 9.923 Debye, U 3 = 7.132 Debye, U 4 = 6.295 Debye (see Table 2);

[0104] Table 2 Transition energy parameters of representative conformations in the Mol3 molecular aggregate E (unit: eV) and the transition dipole moment parameter U (unit: Debye)

[0105]

[0106] Step 3: Based on the obtained transition energy and transition dipole moment parameters, define a comprehensive consideration factor for the light absorption intensity of the Mol3 molecular aggregate I , specifically including:

[0107] (1) Extract the maximum value of 1.562 from the transition energies of 4 representative conformations, and extract the maximum value of 9.923 from the transition dipole moment parameters to construct a parameter matrix ;

[0108] (2) Calculate the column sum of the parameter matrix A P 1 = 1.569, P 2 = 1.834, P 3 = 1.572, P 4 = 1.634, and construct a column matrix with these as elements ;

[0109] (3) Multiply the parameter matrix A by the column matrix P to obtain a matrix with two rows and one column , let ​ 1 = 9.224, ​ ​2 = 50.262;

[0110] (4) According to ​ 1, ​ 2 and n = 4 to calculate the comprehensive consideration factor for the light absorption intensity of the Mol3 molecular aggregate .

[0111] Step 4: Based on the above comprehensive consideration factor I Evaluate the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate, and screen out the molecular aggregate with high absorption intensity. Specifically: the larger the value of the comprehensive consideration factor, the higher the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate. Among the molecular aggregates of Mol1, Mol2, and Mol3, the comprehensive consideration factor of the Mol1 molecular aggregate for light absorption intensity is the largest. It can be determined that the light absorption intensity of the Mol1 molecular aggregate is better, and the Mol1 molecular aggregate is the screened molecular aggregate with high absorption intensity.

[0112] Example 2

[0113] As ​ shown, this example provides a system for evaluating the light absorption intensity of a near-infrared second-region fluorescent molecular aggregate, including:

[0114] Aggregate and hierarchical model construction unit, used to construct the structure of the near-infrared second-region fluorescent molecular aggregate, select multiple representative conformations within the aggregate, and establish a hierarchical calculation model including a high-level region and a low-level region;

[0115] Transition parameter acquisition unit, used to optimize the structures of multiple representative conformations based on the established hierarchical calculation model to obtain their stable configurations, and perform excited-state calculations on the stable configurations to obtain the transition energy parameters and transition dipole moment parameters of each representative conformation;

[0116] Comprehensive consideration factor calculation unit, used to calculate the comprehensive consideration factor of the near-infrared second-region fluorescent molecular aggregate by combining the transition energy parameters, transition dipole moment parameters, and the number of representative conformations;

[0117] Light absorption intensity evaluation unit, used to evaluate the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate according to the comprehensive consideration factor, and screen out the molecular aggregate with the highest light absorption intensity.

[0118] Example 3

[0119] This example provides a device for evaluating the light absorption intensity of a near-infrared second-region fluorescent molecular aggregate. The device includes a memory and a processor; the memory is used to store computer programs; the processor is used to implement the above method for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate when executing the computer program.

[0120] Among them, the processor is connected to the memory, and the above one or more computer programs are stored in the memory. When the electronic device runs, the processor executes the one or more computer programs stored in the memory, so that the electronic device executes the method described in the first embodiment above.

[0121] It should be understood that in this embodiment, the processor may be a central processing unit CPU, and the processor may also be other general-purpose processors, digital signal processors DSP, application-specific integrated circuits ASIC, off-the-shelf programmable gate arrays FPGA or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. The general-purpose processor may be a microprocessor or the processor may also be any conventional processor, etc.

[0122] The memory may include a read-only memory and a random access memory, and provide instructions and data to the processor. A part of the memory may also include a non-volatile random access memory. For example, the memory may also store information about the device type.

[0123] In the implementation process, each step of the above method may be completed by the integrated logic circuit in the hardware of the processor or the instructions in the form of software.

[0124] The method in the first embodiment may be directly embodied as being executed and completed by the hardware processor, or executed and completed by the combination of the hardware and software modules in the processor. The software module may be located in a mature storage medium in the art such as a random access memory, a flash memory, a read-only memory, a programmable read-only memory, or an electrically erasable programmable memory, a register, etc. This storage medium is located in the memory, and the processor reads the information in the memory and combines its hardware to complete the steps of the above method. To avoid repetition, it will not be described in detail here.

[0125] Those of ordinary skill in the art can realize that the units and algorithm steps of each example described in combination with this embodiment can be implemented by electronic hardware or the combination of computer software and electronic hardware. Whether these functions are executed in a hardware or software manner depends on the specific application and design constraints of the technical solution. Professional technicians can use different methods for each specific application to implement the described functions, but this implementation should not be considered to exceed the scope of the present invention.

[0126] Embodiment 4

[0127] A computer-readable storage medium provided in another embodiment of the present invention stores a computer program, and when the computer program is executed by a processor, the method for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates as described above is implemented.

[0128] Those of ordinary skill in the art can understand that all or part of the processes in the methods of the above embodiments can be completed by instructing relevant hardware through a computer program. The program can be stored in a computer-readable storage medium. When the program is executed, it can include the processes of the embodiments of the above methods. Among them, the storage medium can be a magnetic disk, an optical disk, a read-only memory (ROM), or a random access memory (RAM), etc. In this application, the units described as separate components may or may not be physically separated, and the components shown as units may or may not be physical units, that is, they can be located in one place or distributed to multiple network units. Some or all of the units can be selected according to actual needs to achieve the purpose of the solution of the embodiments of the present invention. In addition, the functional units in each embodiment of the present invention can be integrated in a processing unit, or each unit can exist physically alone, or two or more units can be integrated in one unit. The above integrated units can be implemented in the form of hardware or in the form of software functional units.

[0129] Although the present invention is disclosed as above, the protection scope of the present invention is not limited thereto. Those skilled in the art can make various changes and modifications without departing from the spirit and scope of the present invention, and these changes and modifications will all fall within the protection scope of the present invention.

Claims

1. A method for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates, characterized in that, Including: S1: Construct the structure of near-infrared second-region fluorescent molecular aggregates, select multiple representative conformations within the aggregates, and establish a hierarchical calculation model including a high-level region and a low-level region; S2: Based on the established hierarchical calculation model, optimize the structures of multiple representative conformations to obtain their stable configurations, and perform excited-state calculations on the stable configurations to obtain the transition energy parameters and transition dipole moment parameters of each representative conformation; S3: Combine the transition energy parameters, transition dipole moment parameters, and the number of representative conformations to calculate the comprehensive consideration factor of the near-infrared second-region fluorescent molecular aggregates; S4: Evaluate the light absorption intensity of the near-infrared second-region fluorescent molecular aggregates according to the comprehensive consideration factor, and screen out the molecular aggregates with the highest light absorption intensity.

2. The method for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate according to claim 1, wherein S1 specifically includes: S1.1: Use molecular modeling software to construct the structure of near-infrared second-region fluorescent molecular aggregates containing a preset number of molecular monomers; S1.2: Select no less than a preset percentage of the preset number of molecular monomers from the constructed aggregate structure as representative conformations; n molecular monomers S1.3: Set the molecular monomers selected as representative conformations as the high-level region, and set the environmental molecules within a preset distance range as the low-level region to complete the establishment of the hierarchical calculation model.

3. The method for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate according to claim 1, wherein S2 specifically includes: S2.1: Based on the established hierarchical calculation model, simulate the high-level region and the low-level region respectively using quantum mechanics methods and molecular mechanics methods, freeze the molecules in the low-level region, optimize the structure to obtain the stable configuration of the representative conformation, and perform excited-state calculations on the stable configuration to obtain the excited-state calculation results; S2.2: Extract the transition energy and transition dipole moment corresponding to the state with the largest oscillator strength from the excited-state calculation results as the transition energy parameters and transition dipole moment parameters of each representative conformation.

4. The method for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate according to claim 1, wherein The calculation of the comprehensive consideration factor in S3 includes: S3.1: Extract the maximum value from the transition energy parameters of each representative conformation and extract the maximum value from the transition dipole moment parameters of each representative conformation to construct a parameter matrix ; ;​ S3.2: Calculate the column sums of the parameter matrix A and , , and construct a column matrix with P i as elements ; S3.3: Multiply the parameter matrix A with the column matrix P to obtain a two-row and one-column matrix . Let the elements of the first row and the second row of matrix AP be equal to AP 1 and AP 2 respectively; S3.4: Based on AP 1, AP 2 and n calculate the comprehensive consideration factor of the near-infrared second-region fluorescent molecular aggregates, the value of which is equal to AP 1 multiplied by AP the square of 2 and then divided by n the cube of 5. The method for evaluating the light absorption intensity of a near-infrared second-region fluorescent molecular aggregate according to claim 1, wherein In S4, when evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregates, the larger the value of the comprehensive consideration factor, the higher the light absorption intensity of the near-infrared second-region fluorescent molecular aggregates, so as to screen out the molecular aggregates with the highest light absorption intensity.

6. The method for evaluating the light absorption intensity of a near-infrared second-region fluorescent molecular aggregate according to claim 3, wherein When using quantum mechanics methods and molecular mechanics methods to simulate the high-level region and the low-level region, the high-level region is processed using the B3LYP functional of quantum mechanics methods, and the low-level region is processed using the UFF force field of molecular mechanics methods.

7. The method for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregate according to claim 1, wherein The hierarchical calculation model is the ONIOM model.

8. A system for evaluating the light absorption intensity of a near-infrared second-region fluorescent molecular aggregate, characterized in that, Including: An aggregate and hierarchical model construction unit for constructing the structure of near-infrared second-region fluorescent molecular aggregates, selecting multiple representative conformations within the aggregates, and establishing a hierarchical calculation model including a high-level region and a low-level region; A transition parameter acquisition unit for optimizing the structures of multiple representative conformations based on the established hierarchical calculation model to obtain their stable configurations, and performing excited-state calculations on the stable configurations to obtain the transition energy parameters and transition dipole moment parameters of each representative conformation; A comprehensive consideration factor calculation unit for combining the transition energy parameters, transition dipole moment parameters, and the number of representative conformations to calculate the comprehensive consideration factor of the near-infrared second-region fluorescent molecular aggregates; A light absorption intensity evaluation unit for evaluating the light absorption intensity of the near-infrared second-region fluorescent molecular aggregates according to the comprehensive consideration factor, and screening out the molecular aggregates with the highest light absorption intensity.

9. An evaluation device for the light absorption intensity of near-infrared second-region fluorescent molecular aggregates, characterized in that, The device includes a memory and a processor; the memory is used for storing a computer program; the processor is used for implementing the method for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates according to any one of claims 1 to 7 when executing the computer program.

10. A computer-readable storage medium, characterized in that, A computer program is stored on the storage medium, and when the computer program is executed by a processor, the method for evaluating the light absorption intensity of near-infrared second-region fluorescent molecular aggregates according to any one of claims 1 to 7 is implemented.

Images