Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (1): 53-57. Previous Articles     Next Articles

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
  • 收稿日期:2003-02-27 修回日期:2003-09-05 出版日期:2004-01-14 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 Online:2004-01-14 Published:2014-01-26

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