高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (3): 444.

• 研究论文 • 上一篇    下一篇

2,5-取代基-3,4-C60吡咯衍生物的电子光谱和非线性光学性质规律的理论研究

阚玉和1,2, 苏忠民1,3, 孙世玲1, 杨彦杰2, 朱玉兰2, 任爱民3, 封继康3   

  1. 1. 东北师范大学化学学院功能材料化学研究所, 长春 130024;
    2. 延边大学理工学院化学系, 延吉 133002;
    3. 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
  • 收稿日期:2000-11-17 出版日期:2002-03-24 发布日期:2002-03-24
  • 通讯作者: 苏忠民(1960年出生),男,教授,博士生导师,从事量子化学和功能材料的研究.E-mail:zmsu@nenu.edu.cn E-mail:zmsu@nenu.edu.cn
  • 基金资助:

    教育部优秀年轻教师基金(批准号:1999-5);吉林省杰出青年基金;2000年《跨世纪优秀人才培养计划》基金资助

Studies on Electronic Spectra and Second-order Nonlinear Optical Property of Substituted fulleropyrrolidine Derivatives

KAN Yu-He1,2, SU Zhong-Min1,3, SUN Shi-Ling1, YANG Yan-Jie2, ZHU Yu-Lan2, REN Ai-Min3, FENG Ji-Kang3   

  1. 1. Institute of Functional Material Chemistry, College of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Department of Chemistry, Science and Engineering College, Yanbian University, Yanji 133002, China;
    3. State Key Laboratory of Theoretical and Computional Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2000-11-17 Online:2002-03-24 Published:2002-03-24

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摘要： 利用量子化学半经验AM1及ZINDO方法研究了2,5-取代基-3,4-C60吡咯衍生物的结构规律和光谱性质.以全自由度优化几何构型为基础,计算了化合物的电子光谱.几种化合物在400nm以上均产生非C60特征吸收,结果与实验值一致,并对电子跃迁进行了指认,分析了光谱红移的原因.同时用INDO/CI-SOS方法计算了它们的二阶非线性光学系数,其βμ值在-30.14×10-30～-65.49×10-30esu之间.

关键词: C60吡咯衍生物, 电子光谱, 二阶非线性光学性质, INDO/CI

Abstract: The electronic spectra of fulleropyrrolidine derivatives were studied by using INDO/CImethods on the basis of the optimized geometrics with AM1 method. It was shown that the exception of the absorption was beyond 400 nm. The results are in good accordance with the experiment results. The nonlinear second-order optical susceptibilities βμ of the molecule were calculated according to the sum-over states(SOS) formalism. The conclusions show that these fulleropyrrolidines are good candidates with large βμ values, between -30.14×10-30 and -65.49×10-30 esu.

Key words: Fulleropyrrolidine, Electronic spectra, Nonlinear second-order optical property, INDO/CI

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