Second-order Nonlinear Optical Properties of a Series of Benzothiazole Derivatives  

作　　者：刘孝娟 冷卫南 封继康 任爱民 周新 

机构地区：[1]State Key Laboratory of Theoretical Computational Chemistry, Institute of Theoretical Chemistry, Jilin University [2]Department of Chemistry and Chemical Engineering, Southeast University

出　　处：《Chinese Journal of Chemistry》2003年第1期9-15,共7页中国化学（英文版）

基　　金：ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .2 99730 10 )andtheKeyLabofSupramolecularStructureandMate rialofJilinUniversity .

摘　　要：The second-order nonlinear optical (NLO) properties of a series of benzothiazole derivatives were studied by use of the ZINDO-SOS method. These chromophores are formed by a donor-π-bridge-acceptor system, based on a nitro group connected with benzothiazole as the acceptor and a hydroxyl-functional amino group as the donor. For the purpose of comparison, we also designed molecules in which nitrobenzene is an acceptor. The calculation results indicate that benzothiazole derivatives exhibit larger second-order polarizabilities than nitrobenzene derivatives. In order to clarify the origin of the NLO response of these chromophores, their electron properties were investigated as well. The benzothiazole derivatives are good candidates for application in electro-optical device due to their high optical nonlinearities, good thermal and photonic stability.The second-order nonlinear optical (NLO) properties of a series of benzothiazole derivatives were studied by use of the ZINDO-SOS method. These chromophores are formed by a donor-π-bridge-acceptor system, based on a nitro group connected with benzothiazole as the acceptor and a hydroxyl-functional amino group as the donor. For the purpose of comparison, we also designed molecules in which nitrobenzene is an acceptor. The calculation results indicate that benzothiazole derivatives exhibit larger second-order polarizabilities than nitrobenzene derivatives. In order to clarify the origin of the NLO response of these chromophores, their electron properties were investigated as well. The benzothiazole derivatives are good candidates for application in electro-optical device due to their high optical nonlinearities, good thermal and photonic stability.

关 键 词：second-order nonlinear polarizability benzothiazole derivatives ZINDO-SOS 

分 类 号：O626[理学—有机化学]