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dc.contributor.authorCampodonico, P.R.
dc.contributor.authorAndrés, Juan
dc.contributor.authorAizman, A.
dc.contributor.authorContreras, Renato
dc.date.accessioned2012-05-28T14:36:31Z
dc.date.available2012-05-28T14:36:31Z
dc.date.issued2008
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2008.09.032
dc.identifier.citationChemical Physics Letters, 464, p. 271-275
dc.identifier.issn92614
dc.identifier.urihttp://hdl.handle.net/10234/38953
dc.description.abstractExperimental observations show that for the gas phase isomerization of protonated molecules, a third body can transport a proton from a high-energy site to a lower energy-site of the substrate, thereby catalyzing the internal rearrangement. We examine the mechanism of isomerization of isoformyl cation to formyl cation using reactivity indexes defined in the context of a conceptual density functional theory. The analysis of the group charge capacity at the transition state reveals a proton push-pull effect between the catalyst and the C{double bond, long}O moiety of the substrate. This effect together with the nucleofugality of the catalyst drives the proton transfer catalysis. © 2008 Elsevier B.V. All rights reserved.
dc.language.isoeng
dc.publisherElsevier
dc.titleProton transport catalysis in intramolecular rearrangements: A density functional theory study
dc.typeinfo:eu-repo/semantics/article
dc.identifier.doihttp://dx.doi.org/10.1016/j.cplett.2008.09.032
dc.rights.accessRightsinfo:eu-repo/semantics/closedAccess


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