Proton transport catalysis in intramolecular rearrangements: A density functional theory study
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Other documents of the author: Campodonico, P.R.; Andres, Juan; Aizman, A.; Contreras, Renato
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comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1016/j.cplett.2008.09.032 |
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Title
Proton transport catalysis in intramolecular rearrangements: A density functional theory studyDate
2008Publisher
ElsevierISSN
92614Bibliographic citation
Chemical Physics Letters, 464, p. 271-275Type
info:eu-repo/semantics/articleVersion
info:eu-repo/semantics/publishedVersionAbstract
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 ... [+]
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. [-]
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