Theoretical Studies on Structures and Stability of D2dC36 Dimer

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. 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. 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

Abstract

The possible stable structures of dimer ((C₃₆)₂) of D_2dC₃₆ 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 C_2v 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: D_2dC₃₆ dimer, stability, DFT2B3L YP method, electronic structure

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CHEN Yuan-Mei,LIU Ruo-Zhuang, HUANG Yuan-He . Theoretical Studies on Structures and Stability of D₂dC₃₆ Dimer[J]. Acta Chimica Sinica, 2004, 62(1): 53-57.

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D₂dC₃₆的二聚体的结构和稳定性

Theoretical Studies on Structures and Stability of D₂dC₃₆ Dimer

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D2dC36的二聚体的结构和稳定性