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An ab initio study of the proton transfer and tautomerization processes in hydroxycarbene

AuthorsAlkorta, Ibon ; Elguero, José
Issue Date2011
CitationTheoretical Chemistry Accounts 128: 563- 567 (2011)
AbstractWe have investigated the hydrogen-bonded complexes formed by hydroxycarbene in trans configuration at MP2 and CCSD computational levels. In addition, these complexes have been used as starting point in the potential tautomerization of hydroxycarbene to produce formaldehyde. The presence of molecules that can be involved in the tautomerization significantly reduces its barrier. The electron density of the different structures obtained has been analyzed with the Atoms in Molecules methodology. © 2010 Springer-Verlag.
Identifiersdoi: 10.1007/s00214-010-0797-4
issn: 1432-881X
e-issn: 1432-2234
Appears in Collections:(IQM) Artículos
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