高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (4): 593.

• 论文 • 上一篇    下一篇

C59(CHPh2)N的电子结构、UV-Vis光谱、NMR谱及非线性光学性质的理论研究

任爱民1, 封继康1, 孙秀云1, 郭景富2, 潘革波1, 李伟1, 孙家锺1   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 东北师范大学物理系, 长春 130024
  • 收稿日期:1998-03-26 出版日期:1999-04-24 发布日期:1999-04-24
  • 通讯作者: 封继康
  • 作者简介:任爱民,女,29岁,讲师,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29573104,29890210);教育部博士点专项基金

Theoretical Research on the Electronic Structure, the UV-Vis, NMR Spectra and Nonlinear Secondorder Optical Property of C59(CHPh2)N

REN Ai-Min1, FENG Ji-Kang1, SUN Xiu-Yun1, GUO Jing-Fu2, PAN Ge-Bo1, LI Wei1, SUN Chia-Chung1   

  1. 1. Institute of Theoretical Chemistry of Jilin University, The Key Laboratory of Theoretical and Computational Chemistry, Changchun, 130023;
    2. Department of Physics, Northeast Normal University, Changchun, 130024
  • Received:1998-03-26 Online:1999-04-24 Published:1999-04-24

摘要: 用INDO系列方法对由(C59N)2和CH2Ph2合成的第一个C59N衍生物C59(CHPh2)N进行了理论研究,得到了C59(CHPh2)N的稳定分子构型,表明C59(CHPh2)N为Cs对称性,并在此基础上讨论了C59(CHPh2)N的UV-Vis光谱、NMR谱.计算表明C59(CHPh2)N的二阶非线性光学系数βμ较大.

关键词: C59(CHPh2)N, UV-Vis光谱, 二阶非线性光学系数

Abstract: In this paper, we have made a theoretical research on the substituted azafullerene C59(CHPh2)N synthesized from (C59N)2and CH2Ph2using the INDO series methods. The stable molecular configuration of C59(CHPh2)N have been obtained, which shows that C59(CHPh2)N is Cssymmetry. On the basis of above geometry, the UV-Vis and NMR spectra of C59(CHPh2)N have been calculated and discussed. The results are in good agreement with experimental results. The nonlinear secondorder optical susceptibility of C59(CHPh2)N have been calculated too, and the result shows that this molecule has quite a big nonlinear secondorder optical susceptibility.

Key words: C59(CHPh2)N, UV-Vis spectra, Nonlinear secondorder optical property

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