Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (07): 1245-1251.doi: 10.3866/PKU.WHXB20080721

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Reaction Mechanisms and Topological Studies of Electronic Density on the Reaction of CH3SH with CN·Radical

XU Bao-En; LI Xiao-Yan; ZENG Yan-Li; MENG Ling-Peng; ZHANG Ping; LIU Zhan-Rong   

  1. Institute of Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, P. R. China; College of Chemical Engineering, Shijiazhuang University, Shijiazhuang 050035, P. R. China
  • Received:2008-01-29 Revised:2008-04-14 Published:2008-07-04
  • Contact: MENG Ling-Peng

Abstract: The reaction mechanism of CH3SH with radical CN·was investigated by using B3LYP method with 6-311++G(d,p) basis set, and three reaction channels were found. The geometries of the reactants, intermediates, transition states, and products were optimized. Stationary points of the reaction channels were confirmed by the intrinsic reaction coordinate (IRC) tracing. The energies of the species were corrected at CCSD/6-311++G(d,p) level. The calculated results successfully explained the conclusions of Brian’s experimental study. The cleavage and formation of the chemical bonds in the reaction process were discussed by the topological analysis of electronic density, and the transition state with six-member-ring structure (STS) was found.

Key words: Reaction mechanism, Topological analysis of electronic density, Structure transition state


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