[1]顾景阳,史荣卫,江丽芝,等.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(03):84-89.
 Gu Jingyang,Shi Rongwei,Jiang Lizhi,et al.Theoretical Study on the First Hyperpolarizability of New α-oligofuran-alkali Metal Complexes[J].Journal of Nanjing Normal University(Natural Science Edition),2011,34(03):84-89.
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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()
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《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

卷:
第34卷
期数:
2011年03期
页码:
84-89
栏目:
化学
出版日期:
2011-09-20

文章信息/Info

Title:
Theoretical Study on the First Hyperpolarizability of New α-oligofuran-alkali Metal Complexes
作者:
顾景阳史荣卫江丽芝王寅朱小蕾
南京工业大学化学化工学院,材料化学工程国家重点实验室,江苏南京210009
Author(s):
Gu JingyangShi RongweiJiang LizhiWang YinZhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
关键词:
α - 低聚呋喃非线性光学第一超极化率密度泛函
Keywords:
α-oligofurannon-linear opticsfirst hyperpolarizabilityDFT
分类号:
O631.1
摘要:
采用B3LYP/6-31G(d)//BHandHLYP/6-31G(d)方法研究了36个低聚呋喃-碱金属配合物的结构、分子的第一超极化率和其他物理性质.研究结果表明,体系的能隙、R2、极化率、碱金属间的距离、碱金属上的电荷转移以及氧环大小等对体系的第一超极化率有影响.本文的研究结果对设计和合成新型的非线性光学(NLO)材料有一定帮助.
Abstract:
The optimized geometries,first hyperpolarizabilities,and other physical properties of 36 α-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.

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备注/Memo

备注/Memo:
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( 20706029,2 0876073) .通讯联系人:朱小蕾,博士,教授,研究方向: 分子模拟. E-mail: xlzhu@ njut. edu. Cn
更新日期/Last Update: 2011-09-15