取代基数目及取代基位置对1,3,5-己三烯二阶非线性光学系数影响的量子化学研究

Quantum Chemical Studies on the Effect of the Substituent Number and Position on Second Order Nonlinear-optical Coefficients of Substituted 1,3,5-hexatrience

采用从头计算方法 ,在HF 6 31G 水平上 ,计算了一系列首尾带推拉取代基的 1,3,5 己三烯的偶极矩 μ和二阶非线性光学系数 β .研究了取代基数目及取代基位置对非线性光学效应的影响 .并设计了具有较大二阶极化率

The geometies of a series of 1,3,5-hexatiene molecules with push-pull substituents have been optimized by ab initio at HF/6-31G* theoretical level. Their dipole (μ) and nonlinear second-order optical polarizability (β) have been calculated. The effect of the substituent number and position on second order nonlinear-optical coefficients β was studied. At last a NLO material with the bigger β μ,β vec has been designed.