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Type: Artigo de periódico
Title: Are hydrogen bonds responsible for glycine conformational preferences?
Author: Cormanich, RA
Ducati, LC
Rittner, R
Abstract: Glycine conformational preferences have mostly been explained as due to the formation of intramolecular hydrogen bonding, despite other possible relevant intramolecular interactions that may be present in this molecular system. This paper, within the framework of the quantum theory of atoms in molecules and natural bond orbital analysis, at the B3LYP/aug-cc-pVDZ level, shows that hydrogen bonding formally stabilizes just one of the glycine conformers. Indeed, these theoretical calculations suggest that both steric hindrance and hyperconjugative effects rule conformational preferences of this model compound and may not be ignored in discussions of amino acid conformational analyses. (C) 2011 Elsevier B.V. All rights reserved.
Subject: Conformational analysis
Amino acids
Natural bond orbital analysis
Quantum theory of atoms in molecules
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.chemphys.2011.07.006
Date Issue: 2011
Appears in Collections:Unicamp - Artigos e Outros Documentos

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