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Proton transport catalysis in intramolecular rearrangements: A density functional theory study
dc.contributor.author | Campodonico, P.R. | |
dc.contributor.author | Andres, Juan | |
dc.contributor.author | Aizman, A. | |
dc.contributor.author | Contreras, Renato | |
dc.date.accessioned | 2012-05-28T14:36:31Z | |
dc.date.available | 2012-05-28T14:36:31Z | |
dc.date.issued | 2008 | |
dc.identifier | http://dx.doi.org/10.1016/j.cplett.2008.09.032 | |
dc.identifier.citation | Chemical Physics Letters, 464, p. 271-275 | |
dc.identifier.issn | 92614 | |
dc.identifier.uri | http://hdl.handle.net/10234/38953 | |
dc.description.abstract | Experimental 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.iso | eng | |
dc.publisher | Elsevier | |
dc.rights.uri | http://rightsstatements.org/vocab/CNE/1.0/ | * |
dc.title | Proton transport catalysis in intramolecular rearrangements: A density functional theory study | |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | http://dx.doi.org/10.1016/j.cplett.2008.09.032 | |
dc.rights.accessRights | info:eu-repo/semantics/closedAccess | |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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