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Titolo:
Perturbation of the intramolecular hydrogen bonds of glucose by Cu+ association
Autore:
Boutreau, L; Tortajada, J; Luna, A; Alcami, M; Mo, O; Yanez, M;
Indirizzi:
Univ Autonoma Madrid, Dept Quim, E-28049 Madrid, Spain Univ Autonoma Madrid Madrid Spain E-28049 pt Quim, E-28049 Madrid, Spain Univ Evry Val dEssonne, CNRS UMR 8587, Lab Anal & Environm, F-91025 Evry, France Univ Evry Val dEssonne Evry France F-91025 nvironm, F-91025 Evry, France
Titolo Testata:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
fascicolo: 1, volume: 86, anno: 2002,
pagine: 138 - 144
SICI:
0020-7608(20020105)86:1<138:POTIHB>2.0.ZU;2-J
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL THEORY; LEVEL AB-INITIO; GAS-PHASE; BASIS-SETS; SYSTEMS; COMPLEXES; ENERGIES; CLUSTERS; TRIMER; ATOMS;
Keywords:
intramolecular hydrogen bond; density functional theory; glucose-Cu+ complexes;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
37
Recensione:
Indirizzi per estratti:
Indirizzo: Mo, O Univ Autonoma Madrid, Dept Quim, C-9, E-28049 Madrid, Spain Univ Autonoma Madrid C-9 Madrid Spain E-28049 E-28049 Madrid, Spain
Citazione:
L. Boutreau et al., "Perturbation of the intramolecular hydrogen bonds of glucose by Cu+ association", INT J QUANT, 86(1), 2002, pp. 138-144

Abstract

A density functional theory study of glucose and glucose-Cu+ complexes hasbeen performed to investigate the changes undergone by the set of intramolecular hydrogen bonds of the neutral system upon Cu+ association. The geometries of the different species investigated were optimized at the B3LYP/6-31G(d,p) level. The same level of theory was used to obtain the harmonic vibrational frequencies and to analyze the electron charge density by means ofthe atoms in molecules theory. We have shown that the interaction with Custrongly perturbs the set of intramolecular hydrogen bonds of the neutral. Some of these changes are a direct consequence of the conformational changes induced by the metal, which result in the breaking of some of the existing bonds or in the formation of new ones. The most important point, however, is that the intramolecular hydrogen bonds that remain are perturbed to a different extent. In general, all hydrogen bonds in which the OH donor interacts directly with the metal cation are significantly stabilized while theremaining ones become weaker. These changes influence the relative stability of the complexes as well as its capacity to interact with other systems. (C) 2002 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 03/04/20 alle ore 19:56:46