系列推拉取代基1,3,5-己三烯的非线性光学性质的理论研究

Theoretical Studies on Second-order Nonlinear Optical Properties of a Series of Push-pull 1,3,5-hexatriene Molecules

用从头计算方法 ,在HF/ 6 31G 水平上 ,优化了系列首尾带推拉取代基的 1,3,5 己三烯的几何构型 ,计算了它的偶极矩 μ和二阶非线性光学系数 β.研究了分子结构 ,共轭链长和取代基对 β值的影响 .并设计了具有较大二阶极化率 β的新型非线性光学材料分子 .

The geometies of a serial of push-pull 1,3,5-hexatiene molecules have been optimized by ab initio at HF/6-31G * theoretical level. Their moments of dipole (μ) and nonlinear second-order optical coefficient (β) have been calculated. The influence of molecular conjugate chain length, molecular structures, substituted groups on the β ralue have been studied. Furthermore we design a nonlinear optical material with the bigger β μ, β vec.