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

作　　者：张新伟[1] 杨旭[2] 韩冰 宋宣玉[1] 许军旗[1] 

机构地区：[1]信阳师范学院物理电子工程学院,河南信阳46400 [2]河南工业职业技术学院,河南南阳473009 [3]中聚天冠工业沼气公司,河南南阳473009

出　　处：《信阳师范学院学报（自然科学版）》2014年第2期189-192,198,共5页Journal of Xinyang Normal University(Natural Science Edition)

基　　金：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(201231)

摘　　要：采用密度泛函理论B3LYP方法在6-31G(d,p)水平对一类推/拉型螺烯分子进行了几何结构优化,在得到稳定的分子构型后,用ZINDO/SCI方法计算了它们的前线分子轨道和电子光谱.结果表明,不同取代基和取代基的不同位置对分子的空间几何构型有一定的影响,HOMOs和LUMOs的分布特点说明该类分子有明显的电荷转移特征,通过优化设计不但可以提高非线性光学系数还可以增强这类分子的透明性.The geometries of a series of push-pull helicenes were optimized by using density functional theory B3LYP method at the 6-31（; （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 call be enhanced.

关 键 词：二阶非线性光学 电子光谱 前线分子轨道 

分 类 号：O641[理学—物理化学]