一类手性双卟啉的分子设计和二阶非线性光学性质

Molecular Design and Investigation on Second-order Nonlinear Optical Property of Chiral Porphyrin Dimmer

采用量子化学方法TDHF/AM1对所设计的一系列新型推拉型手性联萘双卟啉的二阶非线性光学性质进行了理论计算。结果表明,手性联萘双卟啉的二阶NLO系数与相应单卟啉的二阶NLO系数之间的关系不符合简单线性叠加原则。手性联萘基团的加入使推拉型手性联萘双卟啉的静态βμ值产生了非线性放大效应。

A series of novel push-pull chiral binaphthyl bridged bis-porphyrins have been designed. The calculated second-order NLO properties by TDHF/AM1 method suggest that second-order NLO coefficients of chiral binaphthyl bridged bis-porphyrins and their corresponding mono-porphyrins doesn＇t match simple additivity rule. The static second-order NLO coefficients βμ are magnified nonlinearty because of the bridge effect of chiral binaphthyl.