Second-order Nonlinear Optical Properties of a Series of Az-ulene Derivatives  

作　　者：周新 任爱民 封继康 刘孝娟 许振锋 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin Uni-versity [2]Department of Physics,National Chung Cheng University,Min-Hsiung

出　　处：《Chinese Journal of Chemistry》2004年第1期38-46,共9页中国化学（英文版）

基　　金：the National Natural Science Foundation of China (Nos. 20273023 and 90101026) and the Kay Laboratory for Supramolecular Structure and Material of Ji

摘　　要：The first hyperpolarizabilities of a series of novel azulenic-barbituric acid chromophores have been studied by using 12 excitation wavelengths, ranging from 900 to 1907 nm. The dispersion relation of the first hyperpolariza-bilities of chromophores holds the same tendency as the experimental results. In addition, the static first hyperpo-larizability 0 of molecules was calculated by means of the Sum-Over-States (SOS) expression and the two-level formula respectively. The results show that these molecules possess large static first hyperpolarizabilities and the 0 value increases as the donor or acceptor strength enhances; the distorted degree of molecules has also an important influence on the 0 value.The first hyperpolarizabilities of a series of novel azulenic-barbituric acid chromophores have been studied by using 12 excitation wavelengths, ranging from 900 to 1907 nm. The dispersion relation of the first hyperpolariza-bilities of chromophores holds the same tendency as the experimental results. In addition, the static first hyperpo-larizability 0 of molecules was calculated by means of the Sum-Over-States (SOS) expression and the two-level formula respectively. The results show that these molecules possess large static first hyperpolarizabilities and the 0 value increases as the donor or acceptor strength enhances; the distorted degree of molecules has also an important influence on the 0 value.

关 键 词：the first hyperpolarizability azulene derivative ZINDO-SOS structure dispersion 

分 类 号：O621[理学—有机化学]