信阳师范学院学报（自然科学版）2016，Vol.29Issue(3)：347-350,4.DOI:10.3969/j.issn.1003-0972.2016.03.010
含生色团手性螺烯的二阶非线性光学性质的理论研究
Theory Study on Second-order Nonlinear Optical Properties of Chiral Helicenes with Chromophores
摘要
Abstract
The geometries of a series of chiral helicenes were optimized using density functional theory B3LYP method at the 6-31G(d ,p )level.Based on the obtained stable molecular configuration,the ZINDO-SOS method was adopted to calculate the second-order nonlinear optical coefficients of these molecules.From the re-sults,the second-order nonlinear optical coefficients βμ were not proportional to the ground state dipole mo-ments.The second-order nonlinear optical coefficients of the helicenes were spatial arrangement dependent of the substituents.The second-order nonlinear optical responses were enhanced significantly when the orientions of the double charge transfer are appropriate.关键词
二阶非线性光学性质/手性/态求和Key words
second-order nonlinear optical property/chirality/sum-over-states分类
化学化工引用本文复制引用
张新伟,方华丽,宋宣玉,李炳中,李存..含生色团手性螺烯的二阶非线性光学性质的理论研究[J].信阳师范学院学报（自然科学版）,2016,29(3):347-350,4.基金项目
国家自然科学基金项目(11504315) （11504315）
河南省教育厅项目(12B140014) （12B140014）
