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Citation: Ji Yong-Qiang, Feng Wen-Lin, Hao Mao-Rong, Li Hui-Ying. The Reaction Path and Varitional Rate Constant of the Reaction CH₃＋CH₃NO₂→CH₄＋CH₂NO₂[J]. Acta Physico-Chimica Sinica, ;2002, 18(08): 721-726. doi: 10.3866/PKU.WHXB20020810 shu

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

1.
Faculty of Science, Beijing University of Chemical Technology, Beijing　100029

Received Date: 4 December 2001
Available Online: 15 August 2002

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.
- Nitromethane;Rate constant;Ab initio;Variation transition-state theory
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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