Computational chemistry methods for the identification of stereoracemic osmium complexes

Abstract

The application belongs to the technical field of computational chemistry, and specifically discloses an analysis method for identifying the structure of a stereoracemate [AsPh4][(C7H7)Os(CO)3] based on computational chemistry. The application adopts a calculation method of density functional theory, simulates a reaction path by using a gas phase model, optimizes the structure of an intermediate and a transition state, captures a global most stable structure, simulates a variable-temperature nuclear magnetic resonance spectrum of a stereoracemate, and verifies the result by experimental data. The application completely describes a basic operation method which can be used to simulate similar stereoracemates, and provides an important theoretical basis and technical reference for subsequent processing of stereoracemates.

Description

Technical Field

[0001] This invention belongs to the field of computational chemistry technology, specifically relating to a computational chemistry method for identifying stereovariable osmium complexes. Background Technology

[0002] Since the 1960s, the rheological properties of transition metal complexes containing cyclic polyenes or polyenyl ligands have been well-known, and the dynamic processes of such organometallic molecules have also been reported. The most common dynamic processes in transition metal polyene complexes include chiral shifts, metal shifts, π-bond migrations, and ligand equivalence processes. Highly reactive and widely used transition metal tricarbonyl complexes, such as the cycloheptadienyltricarbonylosmium complex [AsPh4][(C7H7)Os(CO)3], have attracted considerable attention from chemists as reaction intermediates for novel metal-carbon and metal-metal bonded complexes. Variable-temperature proton NMR spectroscopy studies of [AsPh4][(C7H7)Os(CO)3] have demonstrated the rheological properties of the eta3-C7H7 fragment, with preliminary experimental results indicating that the structural rheology of [AsPh4][(C7H7)Os(CO)3] involves only 1,2-metal shift processes.

[0003] However, it is worth noting that, according to the effective atom number rule (18e - and 16e - ), (C7H7)Os(CO)3 - The anion may exist in at least four plausible geometric configurations (eta3, eta4, eta3 boat-shaped, and eta1 containing allyl anions), but the role of each conformation in the dynamic process is not yet clear. Furthermore, due to limitations in detection limits and the conversion rate of variable complexes, currently used variable-temperature proton nuclear magnetic resonance spectroscopy methods cannot effectively distinguish the specific chemical structures in the rheological properties of [AsPh4][(C7H7)Os(CO)3]. Summary of the Invention

[0004] The purpose of this invention is to provide a computational chemistry method for identifying stereovariable osmium complexes, solving the problem that existing variable-temperature hydrogen nuclear magnetic resonance spectroscopy methods cannot effectively distinguish the specific chemical structures in the rheological properties of [AsPh4][(C7H7)Os(CO)3].

[0005] To achieve the above objectives, the technical solution adopted in this invention is: a computational chemistry method for identifying stereovariable osmium complexes, comprising: Step 1: Use the X-ray structure of the target molecule [AsPh4][(C7H7)Os(CO)3] as the input structure and simulate its gas phase structure; Step 2: Design the transformation path of [AsPh4][(C7H7)Os(CO)3] under the gas phase model, and determine the stable structural isomers according to the 18-electron and 16-electron rules. At the same time, the transition states between the stable structural isomers are tested by intrinsic reaction. Step 3: Perform gaseous variable-temperature hydrogen nuclear magnetic resonance spectroscopy analysis on the most stable structural isomer obtained in Step 2, where the variable-temperature hydrogen nuclear magnetic resonance spectroscopy involves the low-temperature limit range and the high-temperature interconversion range.

[0006] The technical solution of the present invention also has the following characteristics: In step 1, the stable structural isomers include eta3 structure, eta1 structure, eta4 structure and eta3 boat structure.

[0007] The PBEPBE method in density functional theory was used to optimize the gas-phase structure of the target molecule [AsPh4][(C7H7)Os(CO)3], with the basis sets of the Os atoms being modified-LANL2DZ(f) and LANL2DZ pseudopotentials, and the basis sets of the other atoms being 6-31G(d).

[0008] In step 1: the gas-phase structure of [AsPh4][(C7H7)Os(CO)3] has a modified-LANL2DZ(f) and LANL2DZ pseudopotential as its Os atom basis set, and the basis set of the other atoms is 6-31G(d).

[0009] In step 2, the transformation path of the three-dimensional variable structure [AsPh4][(C7H7)Os(CO)3] under the gas phase model is studied using the PBEPBE method in density functional theory.

[0010] In step 2, the stereovariable structure [AsPh4][(C7H7)Os(CO)3] has a modified-LANL2DZ(f) and LANL2DZ pseudopotential as its Os atom basis set, and the basis set of the other atoms is 6-31G(d).

[0011] In step 3: based on the most stable structural isomer and the lowest energy conversion path obtained in step 2, the variable-temperature hydrogen nuclear magnetic resonance spectrum is studied using the PBEPBE method in density functional theory.

[0012] In step 3, the variable-temperature hydrogen nuclear magnetic resonance spectrum is studied using the PBEPBE method in density functional theory. The basis sets of the Os atoms are LANL08(f) and LANL2DZ pseudopotentials, and the basis sets of the other atoms are 6-311G++(3df,3pd).

[0013] The beneficial effects of this invention are: (1) The present invention provides a computational chemistry method for identifying stereovariable osmium complexes. It uses a gas phase model to simulate the reaction path, optimizes the structure of intermediates and transition states, captures the most stable structure globally, and then simulates the temperature-dependent nuclear magnetic resonance spectrum of the stereovariable structure. The results are verified by experimental data.

[0014] (2) This invention fully describes a set of basic operating methods that can be used to simulate similar stereovariable complexes, providing important theoretical basis and technical reference for subsequent processing of stereovariable complexes. Attached Figure Description

[0015] Figure 1 This is the structural interconversion free energy diagram of [AsPh4][(C7H7)Os(CO)3] obtained by the PBEPBE method in this invention; Figure 2 This invention presents the variable-temperature hydrogen nuclear magnetic resonance spectrum of [AsPh4][(C7H7)Os(CO)3] obtained by simulation using the PBEPBE method. Detailed Implementation

[0016] The technical solution of the present invention will be further described in detail below with reference to the accompanying drawings and specific embodiments.

[0017] Example 1 The present invention provides a computational chemistry method for identifying stereovariable osmium complexes, which is implemented according to the following steps: Step 1: Using the X-ray structure of the target molecule [AsPh4][(C7H7)Os(CO)3] as the input structure, its gas phase structure is simulated using the commercial software Gaussian 16. Step 2: Using the commercial software Gaussian 16, the transformation path of [AsPh4][(C7H7)Os(CO)3] under the gas phase model was designed. The stable structural isomers were determined according to the 18-electron and 16-electron rules. At the same time, the transition states between the structures of the stable structural isomers were tested by intrinsic reaction. Step 3: Perform gaseous variable-temperature hydrogen nuclear magnetic resonance (NMR) spectroscopy analysis on the most stable structural isomer obtained in Step 2, where the variable-temperature hydrogen NMR spectroscopy involves both the low-temperature limit range and the high-temperature interconversion range. Example 2 Unlike Example 1, the stable structural isomers determined in Example 2 include the eta3 structure, eta1 structure, eta4 structure and eta3 boat structure.

[0018] Example 3 Unlike Example 2, in step 1 of the computational chemistry method for identifying stereovariable osmium complexes of the present invention in Example 3: the PBEPBE method in density functional theory is used to optimize the gas-phase structure of the target molecule [AsPh4][(C7H7)Os(CO)3]. The input command for the optimization calculation is as follows: pbepbe / genecp / auto opt gfinput freq Emp=GD3BJ. The basis set of its Os atom is modified-LANL2DZ(f) and LANL2DZ pseudopotential, and the basis set of other atoms is 6-31G(d).

[0019] Example 4 Unlike Example 3, in step 2 of the computational chemistry method for identifying stereovariable osmium complexes of the present invention in Example 4: the transformation path of the stereovariable structure [AsPh4][(C7H7)Os(CO)3] under the gas phase model is studied using the PBEPBE method in density functional theory. The input command for optimizing the intermediate calculation is as follows: pbepbe / genecp / auto opt gfinput freq Emp=GD3BJ. The input file for optimizing the tricarbonyl rotational transition state calculation is as follows: pbepbe / genecp / auto opt(ts,noeigen,calcfc) gfinput freq Emp=GD3BJ. The input file for optimizing the structural transition state calculation is as follows: pbepbe / genecp / auto opt(qst2,modred) gfinput freq Emp=GD3BJ. The basis set of its Os atom is modified-LANL2DZ(f) and LANL2DZ pseudopotential, and the basis set of other atoms is 6-31G(d).

[0020] Based on the 18-electron and 16-electron rules, a stable structural isomer was determined and fine-tuned. This is used as the initial conjectured structure for transition state calculations. The input command for optimizing the transition state calculation is as follows: pbepbe / genecp / auto opt(ts,noeigen,calcfc) gfinput freq Emp=GD3BJ. The transition state structure obtained above was verified by frequency calculations to have only one imaginary frequency and was confirmed to be a stable transition state structure by intrinsic reaction testing.

[0021] Example 5 Unlike Example 4, in step 3 of the computational chemistry method for identifying stereovariable osmium complexes of the present invention in Example 5: based on the most stable structural isomer and the lowest energy conversion path obtained in step 2, the variable-temperature hydrogen nuclear magnetic resonance spectrum is studied using the PBEPBE method in density functional theory. The input commands for the calculation are as follows: pbepbe / genecp gfinput nmr=spinspin geom=check guess=read. The basis set of its Os atom is LANL08(f) and LANL2DZ pseudopotentials, and the basis set of other atoms is 6-311G++(3df,3pd).

[0022] Example 6 The present invention provides a computational chemistry method for identifying stereovariable osmium complexes, which is implemented according to the following steps: Step 1: Using the X-ray structure of the target molecule [AsPh4][(C7H7)Os(CO)3] as the input structure, the PBEPBE method in density functional theory is used to optimize the gas-phase structure of the target molecule [AsPh4][(C7H7)Os(CO)3]. The input command for the gas-phase structure optimization calculation is as follows: pbepbe / genecp / auto opt gfinput freq Emp=GD3BJ, where the basis set of the Os atom is modified-LANL2DZ(f) and LANL2DZ pseudopotential, and the basis set of other atoms is 6-31G(d). The gas-phase structure simulation is performed using the commercial software Gaussian 16.

[0023] The initial structure of [AsPh4][(C7H7)Os(CO)3] is an eta3-C7H7 planar configuration, with the three Os-C(C7H7) bonds having bond lengths of 2.12 Å, 2.24 Å, and 2.24 Å, respectively. Furthermore, the three Os-C(CO) bonds have bond lengths of 1.92 Å, 1.90 Å, and 1.90 Å, respectively.

[0024] The optimized [AsPh4][(C7H7)Os(CO)3] structure is an eta3-C7H7 planar configuration, as shown below. Figure 1 As shown in structure 1, the bond lengths of the three Os-C (C7H7) bonds are 2.12 Å, 2.27 Å, and 2.27 Å, respectively. Furthermore, the bond lengths of the three Os-C (CO) bonds are 1.92 Å, 1.90 Å, and 1.90 Å, respectively.

[0025] The optimized [AsPh4][(C7H7)Os(CO)3] structure is an eta3-C7H7 planar configuration, as shown below. Figure 1 As shown in structure 1, its Cartesian xyz coordinates are as follows:

[0026] Step 2 involves studying the transformation pathway of the three-dimensional variable structure [AsPh4][(C7H7)Os(CO)3], specifically as follows: Based on the eta3-(C7H7) planar stable structure obtained in step 1, according to the 18-electron and 16-electron rules, the relative positions of the C atoms on the (C7H7) ring can be adjusted using the commercial software Gaussview 6.0 to obtain the eta3 boat-shaped structure (e.g., Figure 1 As shown in structure 2), eta3 double-ring chair structure (as shown in structure 2). Figure 1 As shown in structure 3), eta3 double-ring side structure (as shown in structure 3). Figure 1 As shown in structure 4), eta1 double-ring ship structure (such as Figure 1 (as shown in structure 5) and eta1 planar structure (as shown in...) Figure 1 (As shown in structure 6). The transformation path of the stereovariable structure [AsPh4][(C7H7)Os(CO)3] under the gas phase model was studied using the PBEPBE method in density functional theory. The input command for optimizing the intermediate calculation is as follows: pbepbe / genecp / auto optgfinput freq Emp=GD3BJ; The transformation pathway of the stereovariable structure [AsPh4][(C7H7)Os(CO)3] under the gas phase model was studied using the PBEPBE method in density functional theory. The basis sets of the Os atoms are modified-LANL2DZ(f) and LANL2DZ pseudopotentials, and the basis sets of the other atoms are 6-31G(d).

[0027] The PBEPBE method in density functional theory yields the eta3 ship structure, such as Figure 1 As shown in structure 2, its Gibbs free energy is most stable than that of structure eta3 ( Figure 1 Structure 1) High: 14.2 kcal / mol. In the optimized eta3 boat-shaped structure, the bond lengths of the three Os-C(C7H7) bonds are 2.24 Å, 2.18 Å, and 2.18 Å, respectively. Furthermore, the bond lengths of the three Os-C(CO) bonds are 1.92 Å, 1.92 Å, and 1.92 Å, respectively.

[0028] The PBEPBE method in density functional theory yields eta3 double-ring chair structures, such as... Figure 1 As shown in structure 3, its Gibbs free energy ratio is most stable in the eta3 planar structure ( Figure 1Structure 1) High: 28.0 kcal / mol. In the optimized eta3 bicyclic chair structure, the bond lengths of the three Os-C(C7H7) bonds are 2.17 Å, 2.22 Å, and 2.22 Å, respectively. Furthermore, the bond lengths of the three Os-C(CO) bonds are 1.93 Å, 1.92 Å, and 1.92 Å, respectively.

[0029] The PBEPBE method in density functional theory yields eta3 double-ring side structures, such as... Figure 1 As shown in structure 4, its Gibbs free energy ratio is most stable in the eta3 planar structure ( Figure 1 Structure 1) High energy density: 19.1 kcal / mol. In the optimized eta3 bicyclic side-chain structure, the bond lengths of the three Os-C (C7H7) bonds are 2.28 Å, 2.20 Å, and 2.20 Å, respectively. Furthermore, the bond lengths of the three Os-C (CO) bonds are 1.90 Å, 1.92 Å, and 1.92 Å, respectively.

[0030] The PBEPBE method in density functional theory yields eta1 double-ring ship-like structures, such as... Figure 1 As shown in structure 5, its Gibbs free energy ratio is most stable in the eta3 planar structure ( Figure 1 Structure 1) High: 33.8 kcal / mol. In the optimized eta1 bicyclic boat structure, the Os-C(C7H7) bond length is 2.16 Å. Furthermore, the bond lengths of the three Os-C(CO) bonds are 1.90 Å, 1.89 Å, and 1.89 Å, respectively.

[0031] The PBEPBE method in density functional theory obtains the eta1 planar structure, such as Figure 1 As shown in structure 6, its Gibbs free energy ratio is most stable in the eta3 planar structure ( Figure 1 The intermediate structure 1) has a high energy density of 28.0 kcal / mol. In the optimized eta1 planar structure, the Os-C(C7H7) bond length is 2.19 Å. Furthermore, the bond lengths of the three Os-C(CO) bonds are 1.89 Å, 1.89 Å, and 1.90 Å, respectively.

[0032] The PBEPBE method in density functional theory was used to study the transformation pathway of the stereovariable structure [AsPh4][(C7H7)Os(CO)3] under the gas-phase model. The input command for optimizing the tricarbonyl rotational transition state calculation is as follows: pbepbe / genecp / auto opt(ts,noeigen,calcfc) gfinput freq Emp=GD3BJ. The input file for optimizing the structural transition state calculation is as follows: pbepbe / genecp / auto opt(qst2,modred) gfinput freq Emp=GD3BJ.

[0033] The PBEPBE method in density functional theory was used to study the transition path of the three-dimensional variable structure [AsPh4][(C7H7)Os(CO)3] under the gas phase model. The optimized structure was verified by frequency calculation to have no imaginary frequency and is a stable geometric structure. The obtained transition state structure was verified by frequency calculation to have only one imaginary frequency and was also verified by intrinsic reaction test to be a stable transition state structure.

[0034] Based on the above-obtained eta3-(C7H7) planar stable structure (such as... Figure 1 As shown in structure 1), eta3 ship-type structure (such as Figure 1 As shown in structure 2), eta3 double-ring chair structure (as shown in structure 2). Figure 1 As shown in structure 3), eta3 double-ring side structure (as shown in structure 3). Figure 1 As shown in structure 4), eta1 double-ring ship structure (such as Figure 1 (as shown in structure 5) and eta1 planar structure (as shown in...) Figure 1 As shown in structure 6), the possible interconversions between them were calculated using the opt(qst2,modred) method, and the structure obtained by the above optimization steps was used as the initial structure for this step.

[0035] Based on the above-obtained eta3-(C7H7) planar stable structure (such as... Figure 1 As shown in structure 1), eta3 ship-type structure (such as Figure 1 As shown in structure 2), eta3 double-ring chair structure (as shown in structure 2). Figure 1 As shown in structure 3), eta3 double-ring side structure (as shown in structure 3). Figure 1 As shown in structure 4), the rotational transition state of its tricarbonyl group was calculated using the opt(ts,noeigen,calcfc) method. The initial structure of this step was obtained by rotating the tricarbonyl group in the optimized structure by 30 degrees. Transition state TS-1 is the rotational structure of the tricarbonyl group in the eta3-(C7H7) planar stable structure, and its Cartesian xyz coordinates are as follows:

[0036] Based on the above-obtained eta3-(C7H7) planar stable structure (such as... Figure 1 As shown in structure 1, by rotating the (C7H7) segment and adjusting the bond length of the relevant Os-C bond, the initial eta2-(C7H7) was obtained as the conjectured transition state structure for its 1,2-metallic shift. The relevant transition state was calculated using the opt(ts,noeigen,calcfc) method.

[0037] The PBEPBE method in density functional theory yields the eta2-(C7H7) transition state structure as follows: Figure 1 As shown in the TS-2 structure, its Gibbs free energy ratio is most stable in the eta3 planar structure ( Figure 1 Structure 1) High: 8.9 kcal / mol. In the optimized eta2-(C7H7) transition state structure, the bond lengths of the two Os-C(C7H7) bonds are 2.20 Å and 2.20 Å, respectively. Furthermore, the bond lengths of the three Os-C(CO) bonds are 1.91 Å, 1.90 Å, and 1.90 Å, respectively.

[0038] The transition state TS-2 is a 1,2-metallic displacement transition state structure of the most stable eta3-(C7H7) structure, and its Cartesian xyz coordinates are as follows:

[0039] The stable structure of eta3-(C7H7) obtained based on the PBEPBE method (e.g.) Figure 1 (as shown in structure 1) and eta3 ship-type structure (as shown in structure 1) Figure 1 The transition state structure between the structures shown in structure 2 is TS-1-2, and its Gibbs free energy ratio is the most stable eta3 structure ( Figure 1 Medium structure 1) High 45.7 kcal / mol.

[0040] The stable structure of eta3-(C7H7) obtained based on the PBEPBE method (e.g.) Figure 1 (as shown in structure 1) and eta1 double-ring ship structure (as shown in structure 1) Figure 1 The transition state structure between the structures shown in structure 5 is TS-1-5, and its Gibbs free energy ratio is the most stable eta3 structure (as shown in structure 5). Figure 1 Medium structure 1) High 36.9 kcal / mol.

[0041] The stable structure of eta3-(C7H7) obtained based on the PBEPBE method (e.g.) Figure 1 (as shown in structure 1) and eta1 planar structure (as shown in...) Figure 1 The transition state structure between the structures shown in structure 6 is TS-1-6, and its Gibbs free energy ratio is the most stable eta3 structure ( Figure 1 Medium structure 1) High 30.9 kcal / mol.

[0042] Based on the above, a stable structure of the stereovariant [AsPh4][(C7H7)Os(CO)3] isomer eta3-(C7H7) was obtained (e.g., Figure 1 As shown in structure 1), eta3 ship-type structure (such as Figure 1 As shown in structure 2), eta3 double-ring chair structure (as shown in structure 2). Figure 1As shown in structure 3), eta3 double-ring side structure (as shown in structure 3). Figure 1 As shown in structure 4), eta1 double-ring ship structure (such as Figure 1 (as shown in structure 5) and eta1 planar structure (as shown in...) Figure 1 The structural transition free energy diagram of [AsPh4][(C7H7)Os(CO)3], obtained based on the PBEPBE method, is shown in Figure 6. Figure 1 As shown.

[0043] Step 3: Perform gaseous variable-temperature hydrogen nuclear magnetic resonance (NMR) spectroscopy analysis on the most stable structural isomer obtained in Step 2. The variable-temperature hydrogen NMR spectroscopy involves both the low-temperature limit range and the high-temperature interconversion range, specifically: When performing variable-temperature hydrogen nuclear magnetic resonance spectroscopy analysis of the gaseous [AsPh4][(C7H7)Os(CO)3], the research object is the most stable structural isomer obtained in step 2 (eta3-(C7H7) planar stable structure, such as...). Figure 1 (as shown in structure 1) and the lowest energy conversion path (1,2-metal displacement, as ... Figure 1 (as shown in the TS-2 structure), while the rotation of the tricarbonyl group has no effect on the variable-temperature hydrogen nuclear magnetic resonance spectrum.

[0044] The PBEPBE method in density functional theory was used to study the variable-temperature hydrogen nuclear magnetic resonance spectrum of gaseous [AsPh4][(C7H7)Os(CO)3]. The input commands for the calculation are as follows: pbepbe / genecp gfinput nmr=spinspin geom=check guess=read. When performing variable-temperature hydrogen nuclear magnetic resonance spectroscopy analysis of the gaseous state of [AsPh4][(C7H7)Os(CO)3], the basis sets of its Os atoms are LANL08(f) and LANL2DZ pseudopotentials, and the basis sets of other atoms are 6-311G++(3df,3pd). When performing variable-temperature hydrogen nuclear magnetic resonance spectroscopy analysis of the gaseous [AsPh4][(C7H7)Os(CO)3], according to the PBEPBE method in density functional theory, tetramethylsilane was used as the standard reference, and the calculated absolute chemical shift of hydrogen atoms was 31.03 ppm.

[0045] Based on the PBEPBE method in density functional theory, the eta3-(C7H7) planar stable structure (e.g.) is obtained. Figure 1Structure 1 (shown in the diagram) is a Cs-symmetric structure with a symmetry plane passing through the Os-C segment via the (C7H7) fragment, resulting in four sets of hydrogen chemical shifts: 1.64 ppm, 3.83 ppm, 6.42 ppm, and 4.87 ppm, with a relative intensity ratio of 1:2:2:2, as shown below:

[0046] The lowest energy conversion path (1,2-metal shift, e.g., PBEPBE method in density functional theory) obtained by this method is the lowest energy conversion path. Figure 1 The structure shown in TS-2 has a Cs symmetric structure. Therefore, under higher temperature conditions, two adjacent hydrogen atoms on the (C7H7) segment will have the same chemical shift, thus achieving the interconversion of the seven hydrogen atoms and forming a unified chemical shift peak in the hydrogen NMR spectrum. Based on this, the variable-temperature NMR spectra of the gaseous [AsPh4][(C7H7)Os(CO)3] were plotted, where the variable-temperature hydrogen NMR spectra cover both the low-temperature limit region and the high-temperature interconversion region, as shown in... Figure 2 As shown.

Claims

1. A computational chemistry method for identifying stereovariable osmium complexes, characterized in that, include: Step 1: Use the X-ray structure of the target molecule [AsPh4][(C7H7)Os(CO)3] as the input structure and simulate its gas phase structure; Step 2: Design the transformation path of [AsPh4][(C7H7)Os(CO)3] under the gas phase model, and determine the stable structural isomers according to the 18-electron and 16-electron rules. At the same time, the transition states between the structures of the stable structural isomers are tested by intrinsic reaction. Step 3: Perform gaseous variable-temperature hydrogen nuclear magnetic resonance spectroscopy analysis on the most stable structural isomer obtained in Step 2, where the variable-temperature hydrogen nuclear magnetic resonance spectroscopy involves the low-temperature limit range and the high-temperature interconversion range.

2. The computational chemistry method for identifying stereovariable osmium complexes according to claim 1, characterized in that, In step 1, the stable structural isomers include eta3 structure, eta1 structure, eta4 structure and eta3 boat structure.

3. The computational chemistry method for identifying stereovariable osmium complexes according to claim 2, characterized in that, In step 1, the PBEPBE method in density functional theory is used to optimize the gas phase structure of the target molecule [AsPh4][(C7H7)Os(CO)3].

4. The computational chemistry method for identifying stereovariable osmium complexes according to claim 3, characterized in that, In step 1: the gas-phase structure of [AsPh4][(C7H7)Os(CO)3] has a modified-LANL2DZ(f) and LANL2DZ pseudopotential as its Os atom basis set, and the basis set of the other atoms is 6-31G(d).

5. The computational chemistry method for identifying stereovariable osmium complexes according to claim 4, characterized in that, In step 2, the transformation path of the three-dimensional variable structure [AsPh4][(C7H7)Os(CO)3] under the gas phase model is studied using the PBEPBE method in density functional theory.

6. The computational chemistry method for identifying stereovariable osmium complexes according to claim 5, characterized in that, In step 2, the stereovariable structure [AsPh4][(C7H7)Os(CO)3] has a modified-LANL2DZ(f) and LANL2DZ pseudopotential as its Os atom basis set, and the basis set of the other atoms is 6-31G(d).

7. The computational chemistry method for identifying stereovariable osmium complexes according to claim 6, characterized in that, In step 3: based on the most stable structural isomer and the lowest energy conversion path obtained in step 2, the variable-temperature hydrogen nuclear magnetic resonance spectrum is studied using the PBEPBE method in density functional theory.

8. The computational chemistry method for identifying stereovariable osmium complexes according to claim 7, characterized in that, In step 3, the variable-temperature hydrogen nuclear magnetic resonance spectrum is studied using the PBEPBE method in density functional theory. The basis sets of the Os atoms are LANL08(f) and LANL2DZ pseudopotentials, and the basis sets of the other atoms are 6-311G++(3df,3pd).

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