Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Modes of dimerization of the alpha-hydroxyamide group
Autore:
Szarecka, A; Rychlewska, U; Rychlewski, J;
Indirizzi:
Adam Mickiewicz Univ, Fac Chem, Quantum Chem Grp, PL-60780 Poznan, Poland Adam Mickiewicz Univ Poznan Poland PL-60780 Grp, PL-60780 Poznan, Poland Adam Mickiewicz Univ, Fac Chem, Dept Crystallog, PL-60780 Poznan, Poland Adam Mickiewicz Univ Poznan Poland PL-60780 log, PL-60780 Poznan, Poland Polish Acad Sci, Inst Bioorgan Chem, PL-61704 Poznan, Poland Polish Acad Sci Poznan Poland PL-61704 gan Chem, PL-61704 Poznan, Poland
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE
, volume: 474, anno: 1999,
pagine: 25 - 42
SICI:
0022-2860(19990101)474:<25:MODOTA>2.0.ZU;2-U
Fonte:
ISI
Lingua:
ENG
Soggetto:
X-RAY-DIFFRACTION; AB-INITIO; BASIS SET; ESTER; AMIDE;
Keywords:
ab initio; gas-phase and solution conformation; dimers;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
20
Recensione:
Indirizzi per estratti:
Indirizzo: Rychlewska, U Adamoznan,ewicz Univ, Fac Chem, Quantum Chem Grp, Grunwaldzka 6, PL-60780 P Adam Mickiewicz Univ Grunwaldzka 6 Poznan Poland PL-60780 P
Citazione:
A. Szarecka et al., "Modes of dimerization of the alpha-hydroxyamide group", J MOL STRUC, 474, 1999, pp. 25-42

Abstract

An X-ray diffraction and theoretical study on selected dimeric, mostly cyclic, hydrogen-bonded structures occurring in the crystals of several (R,R)-tartaric acid derivatives and involving alpha-hydroxyamide moieties is presented. The conformational behaviour of the dimers in both isolated and solvated states is considered theoretically with the use of the RHF/6-311+ +G**method and complete geometry optimization. Solvation effects have been included at the SCRF level and the following models have been employed: Onsager, polarized continuum model, and self-consistent isodensity PCM. All typesof dimeric structures observed in the crystals have been obtained as stable local energy minima after complete geometry optimizations. (C) 1998 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/10/20 alle ore 14:32:53