苯并噻二嗪衍生物电子结构和非线性光学性质的研究

Theoretical study on electronic structures and nonlinear optical properties of benzothiadiazine and its derivatives

运用量子化学PM3方法,对苯并噻二嗪几种衍生物的几何构型、电子结构和前线分子轨道成分进行了分析,研究了电荷分布规律.同时,基于体系中电子转移的特点,利用有限场FF方法探讨了其非线性光学性质的变化.结果表明,苯并噻二嗪分子具有较好的二阶非线性光学性质,并可能成为一类良好的光学材料.

The geometric and electronic structure, frontier molecular orbital of benzothiadiazine and its derivatives have been studied by using PM3 method. The rule of the charge population on molecular is also discussed for different substituted groups. Based on character of charge transfer in these compounds, nonlinear optical properties(NLO) are studied by using finite-field method. The results proved that these compounds have good NLO properties and will be novel valuable NLO materials.