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Theoretical study on the gas phase reaction of allyl alcohol with hydroxyl radical.
J Phys Chem A ; 117(30): 6629-40, 2013 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-23865514
The complex potential energy surface of allyl alcohol (CH2CHCH2OH) with hydroxyl radical (OH) has been investigated at the G3(MP2)//MP2/6-311++G(d,p) level. On the surface, two kinds of pathways are revealed, namely, direct hydrogen abstraction and addition/elimination. Rice-Ramsperger-Kassel-Marcus theory and transition state theory are carried out to calculate the total and individual rate constants over a wide temperature and pressure region with tunneling correction. It is predicted that CH2CHOHCH2OH (IM1) formed by collisional stabilization is dominate in the temperature range (200-440 K) at atmospheric pressure with N2 (200-315 K at 10 Torr Ar and 100 Torr He). The production of CH2CHCHOH + H2O via direct hydrogen abstraction becomes dominate at higher temperature. The kinetic isotope effect (KIE) has also been calculated for the title reaction. Moreover, the calculated rate constants and KIE are in good agreement with the experimental data.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Radical Hidroxila / Propanóis / Gases / Hidrogênio / Modelos Químicos Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: J Phys Chem A Assunto da revista: Química Ano de publicação: 2013 Tipo de documento: Artigo