Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (3): 432.

• Articles • Previous Articles     Next Articles

Theoretical Study on the Addition Reaction Mechanisms of C60

SHANG Zhen-Feng1, PAN Yin-Ming1, WANG Hai-Xiang1, ZHAO Xue-Zhuang1, TANG Ao-Qing2   

  1. 1. Department of Chemistry, Nankai University, Tianjin, 300071;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1998-03-20 Online:1999-03-24 Published:1999-03-24

Abstract: Detailed AM1 calculation is reported for the reaction mechanism of C60with o-quinodimethanes. The geometries of products and transition states have been optimized. The result show that the reaction of C60with o-quinodimethanes has a concerted mechanism. Frontier orbital theory was used to study the reactivity of dienes and it was found that the reaction was controlled by the LUMO of C60.

Key words: C60, Addition reaction, Concerted mechanism, AM1

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