【摘要】 以量子化学半经验AM1方法优化几何构型为基础,采用FF/AM1和INDO-SOS方法计算了N-取代螺旋共轭化合物的非线性光学系数,讨论了N原子不同取代位置对螺旋共轭体系结构、电子光谱、非线性光学系数的影响.计算结果表明,N杂原子的引入可改善体系的非线性光学性质,所设计的分子具有较大的二阶非线性光学系数和较好的透明性.更多还原

【Abstract】 Based on the optimized geometry structures with quantum mechanics semi-empirical method AM1,the nonlinear optical coefficients of spiroconjugated molecules substituted by nitrogen atom were calculated using quantum chemical FF/AM1 and INDO-SOS methods.The influences on the structures of spiroconjugated molecules UV-vis spectra and the second-order nonlinear optical coefficients (β) of different locations of nitrogen atomic have been discussed.The results show that the introduced nitrogen heteroatom can improve the nonlinear optical properties of systems.The designed molecules show high β and better transparency.更多还原