Effect of Substituting Group on the Calculated Nonlinear Second－Order Optical Susceptibilities of Substituted Thiophene Derivatives with Quinoidlike Conformation

作     者：LI Zhi-ru WANG Xiao-peng PENG Ji-kang andSUN Chia-chun(Department of Chemistry and Institute of Theoretical Chemistry,Jilin University,Changchun,130023) 

作者机构：JILIN UNIVDEPT CHEMCHANGCHUN 130023PEOPLES R CHINA JILIN UNIVINST THEORET CHEMCHANGCHUN 130023PEOPLES R CHINA 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：1995年第11卷第4期

页      面：336-341页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：Nonlinear second-order optical susceptibility INDO/CI,Substituted thiophene derivatives 

摘      要：alculations of the nonlinear second-order optical susceptlbilities(β_(ijk))for sub- stituted tl1iophene derivative;with quinoidlike conformation are *** systetems possess small dipole moment;and large differences between dipole mo- ments of ground and first-excited *** optimizations of the molecules investigated were carried out using AM 1 *** calculations were performed using INDO/CI method comboned with a sum-over-states expression for β_(jik). The calculated results sbw that the second-order susceptibility is a function of the na- ture and location of substituents and is larger for disubstituted molecules than monosubstituted molecules. Bipolymeric thiophenemetmne with NH_2/NO_2 groups was calctilated to have a β_μof 79. 920 × 10￣(-30) esu. It was found that the NH_2 and NO_2 groups in above disubstituted molecules are pull-pull groups in ground states,but are usual push-pull groups in the first excited states.