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dc.contributor.authorSimón-Carballido, Luis
dc.contributor.authorAlves, Tiago Vinicius
dc.contributor.authorDybala-Defratyka, Agnieszka
dc.contributor.authorFernández-Ramos, Antonio
dc.identifier.citationSimón-Carballido, L., Alves, T., Dybala-Defratyka, A., & Fernández-Ramos, A. (2016). Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction. The Journal Of Physical Chemistry B, 120(8), 1911-1918. doi: 10.1021/acs.jpcb.5b09671
dc.description.abstractIn this work we apply multipath canonical variational transition state theory with small-tunneling corrections (MP-CVT/SCT) to the hydrogen abstraction reaction from ethanol by atomic hydrogen in aqueous solution at room temperature. This reaction presents two transition states which can interconvert by internal rotations about single bonds and another two transition states that are non-interconvertible enantiomers to the former structures. The study also includes another three reactions with isotopically substituted species for which there are experimental values of thermal rate constants and kinetic isotope effects (KIEs). The agreement between the MP-CVT/SCT thermal rate constants and the experimental data is good. The KIEs obtained by the MP-CVT/SCT methodology are factorized in terms of individual transition state contributions to facilitate the analysis. It was found that the percentage contribution of each transition state to the total KIE is independent of the isotopic substitution
dc.description.sponsorshipT.V.A. thanks Fundação de Amparo à Pesquisa do Estado de São Paulo of Brazil for a postdoctoral fellowship. A.D.-D. acknowledges the SONATA-Bis research grant funded by the National Science Centre, Poland (UMO-2014/14/E/ST4/ 00041). A.F.-R. acknowledges partial funding from Ministerio de Economía y Competitividad of Spain (Research Grant No CTQ2014-58617-R) and from Consellería de Cultura, Educación e Ordenación Universitaria of Xunta de Galicia (Research Grant No R2014/051)
dc.publisherAmerican Chemical Society
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2014-58617-R/ES/IMULACION DEL PROCESO DE COMBUSTION DE BIOALCOHOLES
dc.rights© 2016 American Chemical Society
dc.titleKinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction
dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física

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