文献类型：期刊文献

英文题名：A theoretical study on the structural dependences of third-order optical nonlinearities of heterocycle-substituted polymethine cyanine chromophores

作者：Wang, Chao[1];Yuan, Yizhong[1];Tian, Xiaohui[1];Sun, Jinyu[1];Shao, Hongjuan[1];Sun, Zhenrong[2]

机构：[1]E China Univ Sci & Technol, Sch Mat Sci & Engn, Key Lab Ultrafine Mat,Minist Educ, Shanghai Key Lab Adv Polymer Mat, Shanghai 200237, Peoples R China;[2]E China Normal Univ, State Key Lab Precis Spect, Shanghai 200062, Peoples R China

年份：2013

卷号：583

起止页码：185

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;EI(收录号：20134316875776);WOS:【SCI-EXPANDED(收录号:WOS:000324304600036)】；

基金：This research was supported by National High Technology Research and Development Program of China (863 program) (No. 2009AA035002), Shanghai Leading Academic Discipline Project (No. B502), Shanghai Key Laboratory Project (No. 08DZ2230500) and Shanghai Key Basic Research Project (No. 09JC1404300).

语种：英文

外文关键词：Four wave mixing - Absorption spectroscopy - Density functional theory - Optical properties

摘要：The linear and third-order nonlinear optical properties of four polymethine cyanines (PC-1-PC-4) were investigated by UV-visible absorption spectroscopy and degenerate four-wave mixing (DFWM) technique. The second-order hyperpolarizabilities gamma of the four chromophores achieve 10(31) esu. The dependence of their third-order optical nonlinearities on the molecular structure was discussed based on density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The calculated second-order hyperpolarizabilities gamma well-reproduce the experimental trends. The results show that the third-order optical nonlinearities of the chromophores can be drastically enhanced by bulky heteroatom (such as selenium) with low electro-negativity, or extended pi-conjugated terminal group. (C) 2013 Elsevier B.V. All rights reserved.