螺旋共轭化合物及其相对应的多烯及联苯连接化合物的结构、光谱和二阶非线性光学性质的比较研究

Theoretical Study of the Structures, Spectra and Nonlinear \=Second\|order Optical Properties of Spiroconjugated \=Compounds in Comparison with the Corresponding \=Polyenes\| and Polyphenyls\|linked Compounds

用ＡＭ１和ＩＮＤＯ／ＣＩ方法研究了螺旋共轭化合物Ⅰ的结构和电子光谱，并在此基础上，用完全态求和公式（ＳＯＳ，自编程序）计算了二阶非线性光学系数βμ．把结果与其对应的多烯及联苯连接的化合物Ⅱ和Ⅲ用同一方法计算得到的结果加以比较，发现螺旋共轭化合物Ⅰ的二阶非线性光学系数βμ虽然小于Ⅱ和Ⅲ。

Using the AM1 and INDO/CI methods, the structures and electronic spectra of spiroconjugated compounds() have been studied. On the basis of the results above, according to the sum\|over\|states(SOS) formula, the nonlinear second\|order optical susceptibilities have been calculated. The results have been compared with those of the corresponding polyenes\| and polyphenyls\|linked compounds() and () calculated by using the same methods. The conclusion is that although the nonlinear second\|order optical susceptibilities \%\-\% of spiroconjugated compounds() are less than those of and , the transparency is better than these of and . \=