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Mechanism and kinetic study of 3-fluoropropene with hydroxyl radical reaction.
J Mol Graph Model ; 48: 18-27, 2014 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-24366002
ABSTRACT
Potential energy surface for the reaction of hydroxyl radical (OH) with 3-fluoropropene (CH2CHCH2F) has been studied to evaluate the reaction mechanisms, possible products and rate constants. It has been shown that the CH2CHCH2F with OH reaction takes place via a barrierless addition/elimination and hydrogen abstraction mechanism. It is revealed for the first time that the initial step for the barrierless additional process involves a pre-reactive loosely bound complex (CR1) that is 1.60 kcal/mol below the energy of the reactants. Subsequently, the reaction bifurcates into two different pathways to form IM1 (CH2CHOHCH2F) and IM2 (CH2OHCHCH2F), which can decompose or isomerize to various products via complicated mechanisms. Variational transition state model and multichannel RRKM theory are employed to calculate the temperature-, pressure-dependent rate constants and branching ratios. At atmospheric pressure with He as bath gas, IM1 formed by collisional stabilization is dominated at T≤600 K; whereas the direct hydrogen abstraction leading to CH2CHCHF and H2O are the major products at temperatures between 600 and 3000 K, with estimated contribution of 72.9% at 1000 K. Furthermore, the predicted rate constants are in good agreement with the available experimental values.
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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Radical Hidroxila / Alcanos / Hidrocarbonetos Fluorados Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: J Mol Graph Model Assunto da revista: Biologia Molecular Ano de publicação: 2014 Tipo de documento: Artigo