New interpretation of proton and deuteron tunneling in 2'-methylacetophenone

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dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Molecularesgl
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Físicagl
dc.contributor.authorFernández Ramos, Antonio
dc.contributor.authorSiebrand, Willem
dc.contributor.authorSmedarchina, Zorka
dc.date.accessioned2018-06-28T06:59:10Z
dc.date.available2018-06-28T06:59:10Z
dc.date.issued2013-10-24
dc.descriptionThis is the accepted manuscript of the following article: Fernández-Ramos, A., Siebrand, W., & Smedarchina, Z. (2013). New interpretation of proton and deuteron tunneling in 2'-methylacetophenone. Chemical Physics Letters, 586, 61-66. doi: 10.1016/j.cplett.2013.09.020gl
dc.description.abstractThe enol–keto transition rate constants in 2′-methylacetophenone observed by Grellmann et al. are calculated from first principles. The results reinterpret the proposed mechanism and show that proton tunneling is preceded by dissociation of a substrate-solvent complex rather than by rotamer interconversiongl
dc.description.peerreviewedSIgl
dc.identifier.citationFernández-Ramos, A., Siebrand, W., & Smedarchina, Z. (2013). New interpretation of proton and deuteron tunneling in 2′-methylacetophenone. Chemical Physics Letters, 586, 61-66. doi: 10.1016/j.cplett.2013.09.020gl
dc.identifier.doi10.1016/j.cplett.2013.09.020
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/10347/16883
dc.language.isoenggl
dc.publisherElseviergl
dc.relation.publisherversionhttps://doi.org/10.1016/j.cplett.2013.09.020gl
dc.rights© 2013 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license (http:// creativecommons.org/licenses/by-nc-nd/4.0/)gl
dc.rights.accessRightsopen accessgl
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleNew interpretation of proton and deuteron tunneling in 2'-methylacetophenonegl
dc.typejournal articlegl
dc.type.hasVersionAMgl
dspace.entity.typePublication
relation.isAuthorOfPublication96b5fca4-83a3-4e56-97f0-416e7e786445
relation.isAuthorOfPublication.latestForDiscovery96b5fca4-83a3-4e56-97f0-416e7e786445

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