Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes

被引：0

作者：

Tsung-Yi Lin

Ajay Chaudhari

Shyi-Long Lee

机构：

[1] National Chung Cheng University,Department of Chemistry and Biochemistry

[2] The Institute of Science,Department of Physics

[3] FORT,undefined

来源：

Journal of Molecular Modeling | 2013年 / 19卷

关键词：

Bond length alternation; Disubstituted ; -azobenzenes; NLO properties; Substituent constants;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Nonlinear optical properties of a series of disubstituted trans-azobenzenes were studied. The structures were fully optimized by B3LYP/6-31+G* and both static polarizabilities and hyperpolarizabilities were then calculated by the derivative method. In order to show the relationships between dipole moments, (hyper)polarizabilities and the structures, three kinds of substituent constants were applied to correlate with both ground state dipole moment and hyperpolarizabilities. Both physical properties have a satisfactory correlation with substituent constants Σσ+/− and bond length alternation. Overall, the electronic excitation contribution to the hyperpolarizabilities is rationalized in terms of the two-level model.

引用

页码：529 / 538

页数：9

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