Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/1952
Type: Artigo de periódico
Title: Hydrogen bond and the resonance effect on the formamide-water complexes
Author: Parreira, Renato L. T.
Caramori, Giovanni F.
Morgon, Nelson H.
Galembeck, Sergio E.
Abstract: The interaction of formamide and the two transition states of its amide group rotation with one, two, or three water molecules was studied in vacuum. Great differences between the electronic structure of formamide in its most stable form and the electronic structure of the transition states were noticed. Intermolecular interactions were intense, especially in the cases where the solvent interacted with the amide and the carbonyl groups simultaneously. In the transition states, the interaction between the lone pair of nitrogen and the water molecule becomes important. With the aid of the natural bond orbitals, natural resonance theory, and electron localization function (ELF) analyses an increase in the resonance of planar formamide with the addition of successive water molecules was observed. Such observation suggests that the hydrogen bonds in the formamidewater complexes may have some covalent character. These results are also supported by the quantitative ELF analyses. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
Subject: formamide
solvation
hydrogen bonds
resonance effect
ELF
NBO
NRT
Editor: Wiley-Blackwell
Citation: International Journal of Quantum Chemistry. Wiley-Blackwell, v.112, n.5, p.1401-1420, 2012
Rights: fechado
Identifier DOI: 10.1002/qua.23124
Date Issue: 2012
Appears in Collections:IQ - Artigos e Outros Documentos

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