南京师大学报（自然科学版）2011，Vol.34Issue(3)：84-89,6.
新设计的α-低聚呋喃-碱金属配合物的第一超极化率的理论研究
Theoretical Study on the First Hyperpolarizability of New α-oligofuran-alkali Metal Complexes
摘要
Abstract
The optimized geometries, first hyperpolarizabilities, and other physical properties of 36 a-oligofuran-alkali metal complexes are studied at the B3LYP/6 -31G(d)//BHandHLYP/6 -31G (d) level. The effect of energy gap (ELUMO and EHOMO) , R2, polarizability, the distance between two alkali metal atoms, charge transfer on alkali metals, and size of oxygen ring on the first hyperpolarizabilities of systems is discussed based on the calculated results, which provides help for designing and synthesizing new nonlinear optical (NLO) materials.关键词
α-低聚呋喃/非线性光学/第一超极化率/密度泛函Key words
α-oligofuran/non-linear optics/first hyperpolarizability/DFT分类
化学化工引用本文复制引用
顾景阳,史荣卫,江丽芝,王寅,朱小蕾..新设计的α-低聚呋喃-碱金属配合物的第一超极化率的理论研究[J].南京师大学报（自然科学版）,2011,34(3):84-89,6.基金项目
江苏省科技厅自然科学基金(BK2008372)、国家自然科学基金(20706029,20876073). （BK2008372）
