化学学报 ›› 2004, Vol. 62 ›› Issue (1): 53-57. 上一篇    下一篇

研究论文

D2dC36的二聚体的结构和稳定性

陈媛梅1, 刘若庄2, 黄元河2   

  1. 1. 北京林业大学基础学院化学教研室, 北京, 100083;
    2. 北京师范大学化学系, 北京, 100875
  • 投稿日期:2003-02-27 修回日期:2003-09-05 发布日期:2014-01-26
  • 通讯作者: 陈媛梅 E-mail::E-mail:chym11@bjfu.edu.cn
  • 基金资助:
    国家自然科学基金(No.29873007)资助项目.

Theoretical Studies on Structures and Stability of D2dC36 Dimer

CHEN Yuan-Mei1, LIU Ruo-Zhuang2, HUANG Yuan-He 2   

  1. 1. Department of Chemistry, Beijing Forestry University, Beijing 100083;
    2. Department of Chemistry, Beijing Normal University, Beijing 100875
  • Received:2003-02-27 Revised:2003-09-05 Published:2014-01-26

用密度泛函理论(DFT)B3LYP方法,在6-31G*水平上系统研究了具有D2d对称性的C36分子形成的二聚体(C36)2的可能的稳定结构及其稳定性.结果表明,两个C36的六元环面对面、由两个C(2)-C(2)连接而成且具有C2v对称性的结构的能量最低.在所研究的二聚体(C36)2中,C36笼间键长在1.530×10-1~1.660×10-1 nm范围内,说明C36单体间仍以共价键结合.(C36)2的稳定性以及笼间键长与成键原子的位置密切相关.本文还给出了计算所得(C36)2的电子结构,并讨论了其对(C36)2性质的影响.此外,在B3LYP/6-31G*水平上对最稳定的二聚体C2v(C36)2结构作了振动频率分析,并对振动光谱特征进行了讨论.

关键词: D2dC36二聚体, 稳定性, 密度泛函B3LYP, 电子结构

The possible stable structures of dimer ((C36)2) of D2dC36 are investigated using B3LYP hybrid Hartree-Fock/density-functional-theory method at 6-31G* level. The most energetically favorable structure is predicted to be the C2v isomer, in which the two hexagonal planes of C36 facing to each other are joined by two C(2)-C(2) bonds. The calculated bond length is in the range of 1.530×10-1-1.660×10-1 nm between the two C36 cages for all the (C36)2 studied here, which indicates that the two C36 are still bounded covalently. The stability and the lengths of bonds linking the two C36 cages are highly correlated to the binding position. The electronic structures and their influences on the properties of (C36)2 are also discussed. Moreover vibrational frequency analysis of the most stable structure is studied, and the characteristic of vibrational spectrum is also given.

Key words: D2dC36 dimer, stability, DFT2B3L YP method, electronic structure