肉桂酸类分子非线性光学效应的理论研究

计算了一系列肉桂酸（苯基丙烯酸）类化合物的二阶非线性光学系数，系统地研究了取代基的电子性质和取代位置对其非线性光学性质的影响，并且探讨了该类化合物的饱和取代效应．研究表明，该类化合物的非线性光学性质与其分子结构有着密切的关系．

Theoretical Study on the Molecular Nonlinear Optical Properties of Substituted Cinnamic Acid Derivatives

In this paper, we have calculated the second-order nonlinear optical polarizabilities of a series of substituted cinnamic acid derivatives using the CNDO/S-CI quantum chemical calculation program and studied the structure dependence of their nonlinear optical properties. The results revealled that this kind of compounds have fairly large second-order polarizabilities. And we fourld that there is a close relationship between the structure and the values of β. We hope that our study will be useful for the experiments and further researches in this interesting field.