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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (12): 1511-1515. 上一篇    下一篇

研究论文

C~3~6二聚体的结构和稳定性的理论研究

陈媛梅;李玉学;黄元河;刘若庄   

  1. 北京师范大学化学系.北京(100875)
  • 发布日期:2000-12-15

Theoretical studies on structures and stability of C~3~6 dimers

Chen Yuanmei;Li Yuxue;Huang Yuanhe;Liu Ruozhuang   

  1. Beijing Normal Univ., Dept of Chem..Beijing(100875)
  • Published:2000-12-15

PDF

537

被引次数

7

用密度泛函理论(DFT)B3LYP方法，在3-21G水平上系统研究了C~3~6二聚体(C~3~6)~2的可能的稳定结构及其稳定性。结果表明，两个C~3~6的腰带六元环面对面以两根C－C键连接具有D~2~h对称性的结构的能量最低。在所研究的二聚体(C~3~6)~2中，C~3~6笼间键长在0.151～0.169nm之间，表明C~3~6单体间均以共价键结合。(C~3~6)~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的电子结构，并讨论了其对(C~3~6)~2性质的影响。

关键词: 碳三十六, 二聚体, 稳定性, 密度泛函理论, 电子结构

Possible stable structures of C~3~6 dimers ((C~3~6)~2) are investigated using B3LYP hybrid Hartree-Foch/density-functional- theory method at 3-21G level. The most energetically favorable structure is predicted to be the D~2~h isomer of which the two C~3~6 are joined by twoC－C bonds through face to face of hexagon planes. the calculated results lead to the bond length of 0.151～0.169nm between the two C~3~6 cages for all the (C~3~6)~2 studied here, which indicates that the two C~3~6 are bounded covalently. The stability and the lengths of bonds linking the two C~3~6 cages for the (C~3~6) ~2 are highly correlated to the binding position. The electronic structures and their influences on the properties of (C~3~6)~2 are also discussed.

Key words: DIMER, STABILITY, ELECTRONIC STRUCTURE

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