信阳师范学院学报（自然科学版）Issue(2)：189-192,198,5.DOI:10.3969/j.issn.1003-0972.2014.02.008
推／拉型螺烯的前线分子轨道和电子光谱研究
Study on the Frontier Molecular Orbits and the Electronic Spectras of a Series of Push-Pull Helicenes
摘要
Abstract
The geometries of a series of push-pull helicenes were optimized by using density functional theory B3LYP method at the 6-31G (d, p) basis set level. Based on the obtained stable molecular configuration, the frontier molecular orbits and electronic spectras of these molecules were calculated by using the ZINDO/SCI method. The re-sults showed that the spatial molecular structures were different when the substituents or their positions were different. Through optimizing design, the distributions of HOMOs and LUMOs showed that these molecules have obviously charge transfer properties. Not only the nonlinear coefficients of this series of helicenes can be increased,but also the transpar-ences of such molecules can be enhanced.关键词
二阶非线性光学/电子光谱/前线分子轨道Key words
second-order nonlinear optics/electronic spectra/frontier molecular orbits分类
化学化工引用本文复制引用
张新伟,杨旭,韩冰,宋宣玉,许军旗..推／拉型螺烯的前线分子轨道和电子光谱研究[J].信阳师范学院学报（自然科学版）,2014,(2):189-192,198,5.基金项目
国家自然科学基金项目（11004167）；信阳师范学院青年科研基金项目 （）
