若干有机共轭分子二阶非线性光学系数和结构的关系

The Structure Dependence of the Second-order Nonlinear Optical Polarizabilities of Some Conjugated Organic Molecules

利用CNDO/S-CI程序计算了四类结构近似的有机共轭分子的二阶非线性光学系数,系统地研究了分子结构、共轭链链长、取代基的电子性质、取代位置等对有机共轭大分子二阶非线性光学性质的影响.研究结果表明,四类化合物的二阶非线性光学性质与其分子结构有着密切的关系.

In this paper, we have calculated the second-order nonlinear optical polarizabilities of four kinds of organic conjugated systems by using the CNDO/S - CI quantum chemical calculation program. The effects of the molecular structure, the molecular length, the electronic properties of substituents and the location of the substitution on the values of βvec of these molecules have been studied. The results reveal that there is a close relationship between the structure and the value of βvec.