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dc.contributor.authorSiebrand, Willem
dc.contributor.authorSmedarchina, Zorka
dc.contributor.authorMartínez Núñez, Emilio
dc.contributor.authorFernández-Ramos, Antonio
dc.identifier.citationSiebrand, W., Smedarchina, Z., Martínez-Núñez, E., & Fernández-Ramos, A. (2016). Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature. Physical Chemistry Chemical Physics, 18(32), 22712-22718. doi: 10.1039/c6cp04173f
dc.description.abstractThe kinetics of the reaction of methanol with hydroxyl radicals is revisited in light of the reported new kinetic data, measured in cold expansion beams. The rate constants exhibit an approximately 102-fold increase when the temperature decreases from 200 to 50 K, a result that cannot be fully explained by tunneling, as we confirm by new calculations. These calculations also show that methanol dimers are much more reactive to hydroxyl than monomers and imply that a dimer concentration of about 30% of the equilibrium concentration can account quantitatively for the observed rates. The assumed presence of dimers is supported by the observation of cluster formation in these and other cold beams of molecules subject to hydrogen bonding. The calculations imply an important caveat with respect to the use of cold expansion beams for the study of interstellar chemistry
dc.description.sponsorshipA. F. R. and E. M. N. acknowledge funding from Ministerio de Economia y Competitividad of Spain (Research Grant No CTQ2014-58617-R). E. M. N. acknowledges financial support from Xunta de Galicia (Research Grant No GRC2014/032)
dc.publisherRoyal Society of Chemistry
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 Royal Society of Chemistry
dc.titleMethanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature
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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