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Method for predicting liquid crystal molecule birefringence by establishing QSAR model

A technology of liquid crystal molecules and birefringence, applied in the field of predicting the birefringence of liquid crystal molecules, to achieve the effect of reducing manpower, verifying stability, and strong external prediction ability

Pending Publication Date: 2021-10-15
VALIANT CO LTD
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  • Abstract
  • Description
  • Claims
  • Application Information

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  • Method for predicting liquid crystal molecule birefringence by establishing QSAR model
  • Method for predicting liquid crystal molecule birefringence by establishing QSAR model

Examples

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Embodiment 1

[0029] Given a compound 4-butyl-4'-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-biphenyl (CAS No. 900518-51-6), predict its birefringence Rate. The molecular structure of the compound was optimized using Gaussian 09, and based on the optimized molecular structure, the corresponding values ​​of the descriptors were calculated using Dragon 7 software. According to the calculation formula of leverage value, h<0.209, the compound is within the application domain of the model and can be predicted by the model. Substituting the corresponding values ​​of the above descriptors into the model formula to calculate the birefringence is as follows:

[0030] Birefringence Δn=0.0518×(3)+0.1339×(1.7081)+0.0759×(0.0821)+0.068×(-1.4240)-0.0088×(9.7306)+0.3118=0.5197

[0031] The experimental value is 0.5138, and the prediction result is good.

Embodiment 2

[0033] Given a compound 3,5-difluoro-4-isothiocyanato-4"-propyl-1,1':4'-1"-terphenyl (CAS No. 356798-18-0), predict its bis refractive index. The molecular structure of the compound was optimized using Gaussian 09, and based on the optimized molecular structure, the corresponding values ​​of the descriptors were calculated using Dragon 7 software. According to the calculation formula of leverage value, h<0.209, the compound is within the application domain of the model and can be predicted by the model. Substituting the corresponding values ​​of the above descriptors into the model formula to calculate the birefringence is as follows:

[0034] Birefringence Δn=0.0518×(1)+0.1339×(1.2010)+0.0759×(0.7677)+0.068×(-1.7388)-0.0088×(8.4901)+0.3118=0.3898

[0035] The experimental value is 0.3940, and the prediction result is good.

Embodiment 3

[0037] Given a compound 3,5-difluoro-4-isothiocyanato-4'-(trans-4-propylcyclohexyl)-biphenyl (CAS No. 138074-14-3), predict its birefringence . The molecular structure of the compound was optimized using Gaussian 09, and based on the optimized molecular structure, the corresponding values ​​of the descriptors were calculated using Dragon 7 software. According to the calculation formula of leverage value, h<0.209, the compound is within the application domain of the model and can be predicted by the model. Substituting the corresponding values ​​of the above descriptors into the model formula to calculate the birefringence is as follows:

[0038] Birefringence Δn=0.0518×(1)+0.1339×(1.0908)+0.0759×(-0.3203)+0.068×(-2.0193)-0.0088×(9.1977)+0.3118=0.2672

[0039] The experimental value is 0.2686, and the prediction result is good.

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Abstract

The invention relates to a method for predicting liquid crystal molecule birefringence by establishing a QSAR model. The method comprises the following steps: establishing a data set containing corresponding structures in to-be-predicted liquid crystal molecules; building an initial structure of each compound in the data set by using gaussview software, and optimizing the structures by using gaussian 09; calculating descriptors by using dragon 7 software; screening descriptors by using QSARINS software, and inputting birefringence experiment data; splitting liquid crystal molecules in the data set into a training set and a verification set according to a ratio of 6: 1; carrying out stepwise regression analysis by using QSARINS software, and establishing a multivariate linear relation model; obtaining a regression equation; and applying the model. The method can quickly and efficiently predict the birefringence of the liquid crystal molecules, is low in cost, simple, convenient and quick, and reduces manpower, material resources, financial resources and time consumed by chemical synthesis and testing.

Description

technical field [0001] The invention relates to a method for predicting the birefringence index of liquid crystal molecules by establishing a QSAR model, which belongs to the field of display technology. Background technique [0002] Liquid crystals, that is, liquid crystals, not only have the fluidity of liquids, but also have the properties of anisotropic and ordered arrangement of molecules in crystalline substances. Under the action of the electric field, the arrangement of the liquid crystal molecules will change, which will change the transmittance of the external light source, thereby affecting the optical properties of the liquid crystal. Using the electro-optic effect of liquid crystals, liquid crystal displays can be realized. [0003] Liquid crystal is an anisotropic substance. When light propagates in liquid crystal, birefringence occurs, and the corresponding parameter is birefringence. In recent years, with the rapid development of liquid crystal optical devi...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C60/00
CPCG16C60/00
Inventor 韩娜姜雪松邵光强王宁牟霖蕾史晨笛
Owner VALIANT CO LTD
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