Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (1): 51-55.doi: 10.3866/PKU.WHXB201411172

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Alternative Formation Mechanismof C50Cl10 Fullerene Chloride Based on Density Functional Theory Calculations

GAN Zuo-Hua, CHEN Shu-Xuan, TAN Kai   

  1. State Key Laboratory of Physical Chemistry of Solid Surfaces & Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China
  • Received:2014-09-23 Revised:2014-11-15 Published:2014-12-25
  • Contact: TAN Kai E-mail:ktan@xmu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21273177) and National Key Basic Research Programof China (973) (2011CB808504).

Abstract:

#271C50Cl10 is widely postulated to be a direct chlorination product of cage #271C50. We suggest an alternative formation mechanism of #271C50Cl10, based on the topological relationship of these C50 fullerenes. Density functional theory (DFT) calculations of the proposed cage transformation pathway in the chlorination of C50 were performed. The proposed pathway is stimulated by chlorination-promoted fullerene cage transformation, with a lowactivation barrier. DFTcalculations of the Stone-Wales (SW) transformation pathways revealed that the thermodynamically favored rearrangement of other C50 chlorofullerene into #271C50Cl10 requires a lower activation energy than that of the pristine carbon cage. This suggested that it is a more effective pathway of chlorinating C50 to #271C50Cl10.

Key words: Density functional theory, Stone-Wales transformation, Chlorination

MSC2000: 

  • O641