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以量子化学半经验AM1方法优化几何构型为基础,使用INDO/CI方法对几种具有三维结构的苯异呃唑酮苯多烯及其脂环化化合物的垂直跃迁能进行了计算,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。探讨了异构体构象、共轭烯链的长度变化及脂环化对共轭体系电子光谱和β值的影响。结果表明,顺反两类构象中,反式构象的体系具有较大的最大吸收和β值;随着共轭链长度增加,共轭程度越高,体系β值增大,λmax红移;烯链的脂环化使β值变小,而λmax 蓝移,苯异呃唑酮中苯基的空间效应对体系的电子光谱和NLO性质影响较大。
Based on the optimized geometrical configuration of semi-empirical AM1 method for quantum chemistry, the vertical transition energies of several benzene-isoxazolone-benzene-benzene polyenes and their alicyclic compounds with three-dimensional structure were calculated using INDO / CI method. At the same time, Second Order Nonlinear Optical (NLO) Coefficient β is calculated by the perfect state summation (SOS) formula. The conformational isomerism, the length of the conjugated olefin chain and the effect of the cyclization on the electronic spectra and β values of conjugated systems were discussed. The results show that trans conformational system has larger maximum absorption and β value in both conformation and conformation. With the increase of conjugate chain length, the higher conjugation degree, The alicyclic cyclization of the chain decreases the β value and the blue shift of λmax, and the spatial effect of the phenyl group in benzene isoxazolone greatly affects the electronic spectra and NLO properties of the system.