Effects of Rotational Isomerism and Bond Length Alternation on Optical Spectra of FTC Chromophore in Solution  

旋转异构和键长变化对溶液中FTC分子光谱性质的影响

作　　者：赵珂[1] 韩广超[1] 张立立[1] 贾海洪[1] 

机构地区：[1]山东师范大学物理与电子科学学院,济南250014

出　　处：《Chinese Journal of Chemical Physics》2014年第1期75-81,I0004,共8页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by Young Scientists Fund of the National Natural Science Foundation of China （No.10904085）.

摘　　要：Rotational isomerism effects on the optical spectra of a push-pull nonlinear optical chro-mophore 2-dicyanomethylen-3-cyano-4-f2-[E-（4-N,N-di（2-acetoxyethyl）-amino）-phenylene-（3,4-dibutyl）-thien-5]-E-vinylg-5,5-dimethyl-2,5-dihydrofuran （FTC） in a few solvents have been studied using the time-dependent density functional theory in combination with the polarizable continuum model. It is shown that the maximum absorption peaks of the ro-tamers have difference of nearly 30 nm both in vacuum and in solutions. The population of the rotamers changes a lot in different solvents. Based on the geometries optimized by Hartree-Fock method, the Maxwell-Boltzmann averaged absorption has been calculated and the maximum absorption peak is in good agreement with experiment. It indicates that the bond length alternation can have an important effect on the optical spectra.

关 键 词：Rotational isomerism Bond length alternation One-photon absorption Po-larizable continuum model 

分 类 号：O6[理学—化学]