Theoretical prediction of NLO properties for phenylpolyene bridged chromo- phores with phenylisoxazolone;
苯异呃唑酮-苯多烯化合物二阶NLO性质的理论预测
Electronic spectra of sterically stabilized phenylpolyene-bridged chromophore with tricyanofuran (TCF) group and their alicyclic ring-locked derivatives structure were investigated with INDO/SCI method based on semiempirical method AM1 optimized geometries.
以量子化学半经验AM1方法优化几何构型为基础,应用INDO/CI方法对几种具有三维结构的三氰呋喃苯多烯及其脂环化化合物进行电子光谱计算,同时应用完全态求和(SOS)公式计算二阶非线性光学(NLO)系数β。
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