[1]贾玉波,朱小蕾,江丽芝,等.新型D-π-A分子的设计及第一超极化率的理论研究[J].南京师大学报(自然科学版),2010,33(01):73-77.
　Jia Yubo,Zhu Xiaolei,Jiang Lizhi.New D-π-A Molecules Design and Theoretical Study on the First Hyperpolarizability[J].Journal of Nanjing Normal University(Natural Science Edition),2010,33(01):73-77.
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新型D-π-A分子的设计及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33卷
期数:
2010年01期
页码:
73-77
栏目:
化学
出版日期:
2010-03-20

文章信息/Info

Title:
New D-π-A Molecules Design and Theoretical Study on the First Hyperpolarizability
作者:
贾玉波;朱小蕾;江丽芝;
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):
Jia Yubo; Zhu Xiaolei; Jiang Lizhi
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
关键词:
杂环;  非线性光学;  第一超极化率;  三氰呋喃
Keywords:
heterocy cle;  non- linear optics;  first hyperpolar izab ility;  TCF
分类号:
O626
摘要:
采用HF/6-31G(d)//CPHF/6-31G(d)方法研究了42个设计D-π-A分子的结构、分子的第一超极化率和其它物理性质.研究结果表明,取代基、分子内电荷转移、前线轨道能隙和偶极矩等对设计分子的第一超极化率有影响.本文的研究结果为设计和合成性能优良的有机非线性光学(NLO)材料提供理论指导.
Abstract:
The optim ized geom etries, first hyperpo larizabilities, and o the r phy sica l properties o f the designed 42 D- PA m olecules are investigated using theH F/6-31G ( d) / /CPHF /6-31G ( d) m ethod. The effect o f substituents, cha rge transfers between intram o lecular atom s, energy gaps ( ELUMO and EHOMO ) , and the dipo le m om en ts on the first hyperpolarizab ilities o f system s is d iscussed based on the calcu lated resu lts, w hich prov ides theo retical instruction for designing and synthesizing h igh-pe rfo rm ance org an ic non linear optica l ( NLO) m ate rials.

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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, 20876073) . 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: 2013-04-08