Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (08): 721-726.doi: 10.3866/PKU.WHXB20020810

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The Reaction Path and Varitional Rate Constant of the Reaction CH3+CH3NO2→CH4+CH2NO2

Ji Yong-Qiang;Feng Wen-Lin;Hao Mao-Rong;Li Hui-Ying   

  1. Faculty of Science, Beijing University of Chemical Technology, Beijing 100029
  • Received:2001-12-04 Revised:2002-03-19 Published:2002-08-15
  • Contact: Feng Wen-Lin

Abstract: The geometries of the reactants, transition state, and products of hydrogen transfer reaction CH3+CH3NO2→CH4+CH2NO2 have been optimized at the UMP2(full)/6-311G(d, p) level. The forward and reverse reaction potential barriers are 58.21 kJ•mol-1 and 67.17 kJ•mol-1 respectively. Along the IRC, the reaction is a coordinative process and there is a reactivity normal-mode, which lead reaction from reactants to product. The variation of forward reaction rate constant versus temperature, obtained by using the variation transition-state theory (CVT) and ICVT, have identical tendency with experimental values.

Key words: Nitromethane, Rate constant, Ab initio, Variation transition-state theory