Theoretical Study on the Reaction Path and Varitional Rate Constant of Reaction H+CH3NO2→H2+ CH2NO2

Abstract

Abstract: Using ab initio theory, the geometries of the reactants, transition state, and products of the reaction H+CH₃NO₂ H²⁺CH₂NO₂ have been optimized at the UMP2(full)/6-31lG^** level.The forward and reverse reaction potential barriers are 82.73 and 57.14 kJ/mol respectively.The reaction, that is the formation of H—H bond and breaking of C—H bond, has been shown by a coordination process.Furthermore vibration normal-mode are discussed along the IRC, it is clear that there is a reactivity normal-mode which leads the reaction from reactants to product.The forward reaction theoretical rate constant, obtained by using the variational transition-state theory (CVT), are consistent with experimental value at the reaction temperature 1000—1400 K.

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

CLC Number:

O641

TrendMD:

JI Yong-Qiang, FENG Wen-Lin, XU Zhen-Feng . Theoretical Study on the Reaction Path and Varitional Rate Constant of Reaction H+CH₃NO₂→H₂+ CH₂NO₂[J]. Chem. J. Chinese Universities, 2002, 23(5): 884.

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Theoretical Study on the Reaction Path and Varitional Rate Constant of Reaction H+CH₃NO₂→H₂+ CH₂NO₂

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