5,12-二硫杂-7,14-二氮杂-5,7,12,14-四氢并五苯及其相关化合物二阶非线性光学性质的理论研究

A Theoretical Study of Nonlinear Second-order Optical Properties of 5, 12-Dithia-7, 14-diaza-5, 7, 12, 14-tetrahydropentacene and Related Compounds

在ZINDO方法基础上，按完全态求和（SOS）公式编制了计算分子二阶非线性光学系数βijk、βu的程序．研究了不同取代基在5，12-二硫杂-7，14-二氮杂-5，7，12，14-四氢并五苯侧环取代衍生物及相关化合物的结构、光谱和二阶非线性光学性质。结果表明：侧环上取代推、拉电于基团对增大二阶光学非线性都有利；分子共平面，共轭作用强，对增大二阶光学非线性有利．

On the basis of ZINDO methods, according to the Sum-Over-States(SOS) formula, the program for the calculation of nonlinear second-order optical susceptibilities βijk, βu have been devised. The structures, spectra and nonlinear second-order optical properties of 5, 12-dithia-7, 14-diaza-5, 7, 12, 14-tetrahydro-pentacene derivatives substituted on lateral rings by different substituents and related compounds have been studied. The conclusion is that both donor and acceptor substituted on lateral rings facilitate the nonlinear second-order optical susceptibilities. Coplanar molecules having stronger conjugation effects facilitate the nonlinear second-order optical susceptibilities too.