含石墨烯纳米带苯并噻二唑衍生物的非线性光学性质理论研究  

Theoretical Study of the Nonlinear Optical Property of Benzothiadiazole Derivatives Containing Graphene Nanoribbon

作　　者：罗书昌[1] 孙振范[1] 

机构地区：[1]海南师范大学化学与化工学院,海南海口571158

出　　处：《海南师范大学学报（自然科学版）》2013年第1期31-36,39,共7页Journal of Hainan Normal University（Natural Science）

基　　金：2011年海南省研究生创新科研课题(Hys2011-8)

摘　　要：以苯并噻二唑分子为母体,用石墨烯纳米带增长共轭π桥,设计了五个系列的衍生物,研究了共轭π桥的不同增长方式、长度和不同形状对分子的电子结构及非线性光学性质的影响.研究结果表明:部分目标分子的非线性极化率的常用对数与共轭链长存在一定的线性定量关系;共轭链长对含苯并噻二唑直线型共轭π桥的分子的极化率比D-GNR-A分子和角型共轭π桥的分子的极化率影响程度大;部分目标分子的一阶极化率α与ΔE-1、二阶极化率β与α.ΔE-1、三阶极化率γ与α.ΔE-2和与β.ΔE-1都有较好的相关性.The paper presents the calculation results of nonlinear properties of five series of benzothiadiazole deriva- tives containing graphene nanoribbon by semi-empirical finite filed/AM1 method. According to the calculation results： （ 1 ） There was a linear quantitative relationship between common logarithm of polarizalbilities or hyperpolarizability of some molecules and ~r-conjugated length. （2）Compared to some angular molecules and the molecules including do- nor-graphene nanoribbon-acceptor ,the polarizalbilities or hyperpolarizability of some linear molecules containing gra- phene nanoribbon has larger increase with the increase of w-conjugated bridge. （3）The relationship of first-order polar- izability ct of the partly molecules with AE-1, second-order hyperpolarizability β of the partly molecules with α. ΔE-1, third-order hyperpolarizability with or. AE-2 or [3. AE-1 was a good correlation,

关 键 词：苯并噻二唑 石墨烯纳米带 非线性光学 有限场 AM1 

分 类 号：O641.1[理学—物理化学]