[1]钱旭,朱小蕾,邵景玲,等.C_(36)富勒烯氮杂环衍生物的分子第一超极化率理论研究[J].南京师大学报(自然科学版),2009,32(03):66-70.
 Qian Xu,Zhu Xiaolei,Shao Jingling,et al.Theoretical Study on the Molecular First Hyperpolarizability of the C36 Fullerene Derivatives With Nitrogen Heterocycle[J].Journal of Nanjing Normal University(Natural Science Edition),2009,32(03):66-70.
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C_(36)富勒烯氮杂环衍生物的分子第一超极化率理论研究()
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《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

卷:
第32卷
期数:
2009年03期
页码:
66-70
栏目:
化学
出版日期:
2009-09-30

文章信息/Info

Title:
Theoretical Study on the Molecular First Hyperpolarizability of the C36 Fullerene Derivatives With Nitrogen Heterocycle
作者:
钱旭;朱小蕾;邵景玲;贾玉波;
南京工业大学化学化工学院, 江苏南京210009
Author(s):
Qian XuZhu XiaoleiShao JinglingJia Yubo
School of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 21009,China
关键词:
C36富勒烯衍生物 CPHF 第一超极化率
Keywords:
C36 fu llerene der iva tive CPHF first hyperpo la rizability
分类号:
O641.1
摘要:
利用HF/3-21G方法对18种C36富勒烯氮杂环衍生物进行了结构优化,并通过频率分析考察了优化的结构是否稳定.利用CPHF/3-21G方法计算了体系的第一超极化率及其它物理性质.计算结果表明,设计的分子属于一维电荷转移体系,然而,其性质与传统的D-π-A体系的性质有许多差异.取代基R为吸电子基以及体系较小的能隙能有效地提高体系的第一超极化率.本文设计的C36氮杂环衍生物的β/λmax较大,是一类非线性光学响应强且透光性好的新型非线性光学材料.
Abstract:
The structures of 18 C36 fu llerene de riva tives w ith n itrogen he tero cyc le are optim ized at the HF /3-21G leve.l V ibrationa l frequency ana lysis is perform ed at the sam e leve l to assure whethe r the optim ized structures are stab le or not. The first hyperpo larizabilities and o ther physica l properties of them are ca lculated a t the CPHF /3-21G leve .l Results dem onstrate tha t the des igned m o lecules are one-dim ensiona l charge transfer system s, bu t som e prope rties o f these mo lecules a re d ifferent from those o f the traditiona l D-π-A sy stem s. The substitute ( R) w ith acceptors and sm alle r frontier o rb ital energy gap can effec tive ly increase the first hype rpo lar izab ility of the system s. The C36 fullerene der ivatives w ith n itrogen heterocyc le a re nove l non- linear optical m ater ia ls w ith large β/γma x and good v isible- transparence.

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备注/Memo

备注/Memo:
基金项目: 国家自然科学基金( 2087603 )、江苏省科技厅自然科学基金( BK2008372)资助项目.
通讯联系人: 朱小蕾, 博士, 教授, 研究方向: 分子模拟. E-m ail: x lzhu@ n jut. edu. cn
更新日期/Last Update: 2013-04-23