高等学校化学学报2011，Vol.32Issue(7)：1581-1587,7.
含有咪唑生色团系列树型有机分子二阶非线性光学性质的密度泛函理论研究
Density Functional Theory of Second-order Nonlinear Optical Properties of a Series of Organic Dendrimer Molecules with an Imidazole Chromophore
摘要
Abstract
Density functional theory (DFT) B3LYP/6-31G* method was employed to optimize the structures of a series of organic dendrimer molecules containing an imidazole chromophore and second-order nonlinear optical properties. Results show that the molecules possess A-π-D-π-A(A; acceptor, D; donor) structures, and the dipole moment of the ground state, the polarizability, and the second-order nonlinear optical (NLO) coefficient (β) of the molecules increase with the increase of the length of conjugate bridge of the branched chain and the conjugation effect of the chromophore. The molecule with smaller energy gap of the frontier molecular orbital shows larger values of the second-order NLO coefficient βtot. The calculated electronic absorption spectra of the organic dendrimer molecules exhibit the most intensive excitations in the low-lying region 247. 79- 419. 87 nm, which are arisen from the charge transfers from HOMO to LUMO.关键词
树型有机分子/咪唑生色团/二阶非线性光学性质/密度泛函理论Key words
Organic dendrimer/Imidazole chromophore/Second-order nonlinear optical property/Density functional theory分类
化学化工引用本文复制引用
蔺彬彬,陈涵,仇永清,苏忠民..含有咪唑生色团系列树型有机分子二阶非线性光学性质的密度泛函理论研究[J].高等学校化学学报,2011,32(7):1581-1587,7.基金项目
国家自然科学基金(批准号:20873017,20971020)资助. （批准号:20873017,20971020）
