Theoretical Studies on the Stabilities of Some C60 Bis-adducts

Abstract

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

CLC Number:

O641

TrendMD:

CHEN Zhong-Fang, WANG Gui-Chang, ZHAO Hong-Xi, ZHAO Xue-Zhuang, TANG Au-Qing. Theoretical Studies on the Stabilities of Some C₆₀ Bis-adducts[J]. Chem. J. Chinese Universities, 2000, 21(7): 1127.

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Theoretical Studies on the Stabilities of Some C₆₀ Bis-adducts

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