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以标题化合物的晶体结构参数为基础用AM1 /有限场方法计算了其非线性光学性质 .由分子激发态芳香性增强和基态短的共轭长度很好说明了该类化合物之较大分子一阶超极化率 β和良好透明性的来源 .由分子的准二维性及对 β值的八极分量贡献的分析解释了 β测量的溶剂化变色法和超Rayleigh两种实验结果的区别 .计算还证实给体取代基的改变造成 βxxx分量的变化是与Hammett取代常数σ+成线性相关的
Based on the crystal structure parameters of the title compound, the nonlinear optical properties of the compounds were calculated by AM1 / finite field method. The first order of the larger molecules of the compounds is well illustrated by the enhancement of the aromaticity of the excited states and the short conjugate length Hyperpolarizability β and source of good transparency The analysis of the quasi-two-dimensional nature of the molecule and the contribution of the octupole to the β value explains the difference between the two measurements of solvatochromism and super Rayleigh for the β measurement Calculations It has also been confirmed that changes in donor substituents result in a change in the [beta] xx component that is linearly related to Hammett’s substitution constant [sigma] +