Multicenter Bonding in Carbocations with Tetracoordinate Protons

The nature of the bonding in a set of nonclassical carbocations with tetracoordinated protons “sandwiched” between two CC π bonds was scrutinized using the new computational methodology of generalized population analysis. The results of this theoretical analysis strongly corroborate the conclusions...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-03, Vol.110 (10), p.3785-3789
Main Authors: Ponec, Robert, Bultinck, Patrick, Gutta, Pradeep, Tantillo, Dean J
Format: Article
Language:English
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Summary:The nature of the bonding in a set of nonclassical carbocations with tetracoordinated protons “sandwiched” between two CC π bonds was scrutinized using the new computational methodology of generalized population analysis. The results of this theoretical analysis strongly corroborate the conclusions of a previous study in which the occurrence of delocalized 5-center 4-electron (5c−4e) bonding in the C−C−H−C−C fragments of such cations was anticipated.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0568430