高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (7): 1127.

• 研究简报 • 上一篇    下一篇

一些富勒烯C60双加成物稳定性的理论研究

陈中方1, 王贵昌1, 赵洪喜1, 赵学庄1, 唐敖庆1,2   

  1. 1. 南开大学化学系, 天津 300071;
    2. 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:1999-05-05 出版日期:2000-07-24 发布日期:2000-07-24
  • 通讯作者: 赵学庄(1934年出生),男,教授,博士生导师,从事理子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29773022)资助

Theoretical Studies on the Stabilities of Some C60 Bis-adducts

CHEN Zhong-Fang1, WANG Gui-Chang1, ZHAO Hong-Xi1, ZHAO Xue-Zhuang1, TANG Au-Qing1,2   

  1. 1. Deptartment of Chemistry, Nankai University, Tianjin 300071, China;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:1999-05-05 Online:2000-07-24 Published:2000-07-24

关键词: C60, 双加成物, 稳定性

Abstract: The quantum chemical investigations of some representative bis-adducts of C60, C60O2, C60(NH)2, C60(CH2NHCH2)2 and C60(SO4)2 have been carried out at the AM1 and PM3 semi-empirical molecular orbital levels. The relative energies of various isomers of these C60 bis-adducts have been calculated. For C60O2 and C60(NH)2 with the sterically non-demanding addends, cis-1 isomer resulted from 1,2-additions to adjacent 6/6 ring fusion is the lowest energy structure; for C60(CH2NHCH2)2 and C60(SO4)2 with sterically demanding addends, the most energetically preferred structure is e isomer. This is consistent with and enhances the general rule for regio-selectivity of fullerene C60 established by Hirsch, though Hirschs rule is summarized on the basis of methanofullerenes. The thermodynamic analysis is not significant to explain the experimentally observed regiochemistry for C60 bis-adducts, and the kinetic reasons or mechanisms may dominant in determining the regioselectivity of fullerene bis-adducts. Further addition patterns for multiple addition were also discussed.

Key words: C60, Bis-adduct, Stability

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