Department of Chemistry and Biochemistry, National Chung Cheng University, ChiaYi, 621, Taiwan.
J Mol Model. 2013 Feb;19(2):529-38. doi: 10.1007/s00894-012-1577-y. Epub 2012 Sep 7.
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.
研究了一系列二取代反式偶氮苯的非线性光学性质。通过 B3LYP/6-31+G* 对结构进行了全优化，然后通过导数法计算了静态极化率和超极化率。为了显示偶极矩、（超）极化率与结构之间的关系，应用了三种取代基常数来关联基态偶极矩和超极化率。这两种物理性质与取代基常数 Σσ(+/-) 和键长交替都有很好的相关性。总的来说，超极化率的电子激发贡献可以用双能级模型来解释。
