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Mechanistic and kinetic study on the reaction of methylperoxy radical with atomic iodine.
J Mol Graph Model ; 76: 512-520, 2017 09.
Artigo em Inglês | MEDLINE | ID: mdl-28735893
Singlet and triplet potential energy surfaces for the CH3O2 with I reaction have been investigated computationally to propose the reaction mechanisms and possible products. Multichannel RRKM theory and transition-state theory have been used to compute the overall and individual rate constants at 200-3000K and 10-14-1014Torr. On the singlet PES, addition-elimination, substitution and H-abstraction mechanisms are located, and the addition-elimination mechanism is dominant. At 70Torr with N2 as bath gas, IM1(CH3OOI) formed by collisional stabilization is dominated at 200-300K, whereas CH2O and HIO are the major products at the temperatures between 350 and 3000K; The title reaction exhibits the typical falloff behavior. The results show that temperature and pressure affect the yield of products. Furthermore, the predicted rate constants at 298K 70Torr of N2 agree well with the available experimental values. On the triplet PES, the most favorable product should be CH3I+O2(3Σ) at atmospheric condition. Other two pathways on the triplet PES will not compete with the pathways on the singlet PES in kinetically and thermodynamically.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Radical Hidroxila / Iodo / Modelos Teóricos Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: J Mol Graph Model Assunto da revista: Biologia Molecular Ano de publicação: 2017 Tipo de documento: Artigo