Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (06): 916-920.doi: 10.3866/PKU.WHXB20070623

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Reaction Mechanism of the Activation of Ethane via Cobalt AtomCatalysis

HU Qi-Shan; LIU Jun-Ling; LI Lai-Cai; TIAN An-Min   

  1. College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, P. R. China; Department of Chemistry, Sichuan University of Arts and Science, Dazhou 635000, Sichuan Province, P. R. China; College of Chemistry, Sichuan University, Chengdu 610064, P. R. China

  • Received:2006-12-05 Revised:2007-01-02 Published:2007-06-04
  • Contact: LI Lai-Cai E-mail:lilcmail@163.com

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Abstract:

The reaction mechanism of the activation of ethane via cobalt atom catalysis was investigated by DFT method at two different basis sets at the temperature of 500 K. The geometries and vibration frequencies of reactants, intermediates, transition states, and products were calculated. In addition, the bonding circumstances and orbital interactions were analyzed by natural bond orbital (NBO). The results of two different levels indicated that themechanism and the corresponding energy changing trend were consistent. The activation process could be divided into C—C bond activation and C—H bond activation, and the C—H bond activation was easier than the C—C bond activation.

Key words: Cobalt, Ethane, Natural bond orbital, Transition state, Reaction mechanism