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中文摘要：
本文提出了一种利用二噻吩乙烯来设计光致二阶非线性光学开关分子的新方案.与传统设计方案不同之处在于,新方案中,二噻吩乙烯主要作为一个得失电子能力可以改变的基团处于化合物的端基上.通过设计一组结构简单的模型化合物,并利用密度泛函理论计算它们的一阶超极化率β,我们实验了新方案的效果.计算结果表明,使用适当的取代基,能使设计的分子的光异构体之间的β比值达到10倍左右,差值超过100×10-30esu,使得这组模型化合物的二阶非线性光学开关能力不逊色于一些遵循传统设计方案的复杂金属有机化合物.
英文摘要：
In this paper, we proposed a new scheme for using dithienylethene to design photo - induced second -order nonlinear optical switching molecules. Unlike traditional scheme, in the new scheme, the dithienyle- thenes were treated as a variable end group in the compounds, which can change their electron donor or aceeptor abilities. Through designing a group of simple model compounds and computing their first hyperpolarizability/~ by density functional theory, we tested the effectiveness of new scheme. The calculated results show that, by using appropriate substituent, the contrasts of/3 between isomers can reach about 10 times, the different values can o- ver 100 × 10-30 esu, which makes the second - order nonlinear optical switching effects of these model com- pounds are as good as some complicated organometallics which are designed by the traditional scheme.
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