苯并五元杂环系列分子的结构与非线性光学性质

A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of 2-Phenylbenzothiazole and It′s Derivatives

采用 AM1方法优化分子构型 ,用 ZINDO方法研究了氨基、硝基取代的 2 -苯基苯并噻唑系列分子的光谱 ,并在此基础上用自编程序计算了这些分子的二阶非线性光学系数 ,对取代 2 -苯基苯并噻唑系列分子的二阶非线性光学系数的影响因素进行了探讨 ,并在微观上给予解释 .

The structures, UV\|Vis spectra of 2\|phenylbenzothiazole and it′s derivatives has been studied by using the ZINDO methodology. The calculated UV\|Vis spectra are in good agreement with the observed value. 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 \%β\-\{ijk\}\% and \%β\-μ\% has been devised, and the nonlinear second order optical properties of 2\|phenylbenzothiazole and it′s derivatives has been studied by using this methodology. Compared with molecule 1, all of the derivatives have relative large nonlinear second\|order optical susceptibilities. The calculation results show that with the increase of the push\|pull effects the nonlinear second order optical susceptibilities increased. The electronic donating substituents attached to benzene ring and the electronic withdrawing substituents attached to benzothiazole ring are favourable for increasing the nonlinear second order optical susceptibilities. The structure that the electronic donating substituents attached to 13 position and the electronic withdrawing substituents attached to 6 position has the highest nonlinear second order optical susceptibilities \%β\-μ\%.