Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Conformational study of 1,2-diaminoethane by combined ab initio MO calculations and Raman spectroscopy
Autore:
de Carvalho, LAEB; Lourenco, LE; Marques, MPM;
Indirizzi:
Univra,imbra, Unidade I&D Quim Fis Mol, Fac Ciencias & Tecnol, P-3049 Coimb Univ Coimbra Coimbra Portugal P-3049 Fac Ciencias & Tecnol, P-3049 Coimb
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE
, volume: 483, anno: 1999,
pagine: 639 - 646
SICI:
0022-2860(19990525)483:<639:CSO1BC>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; VALENCE BASIS-SETS; ROTATIONAL-ISOMERISM; ETHYLENEDIAMINE; STABILITY; ELEMENTS; SPECTRUM;
Keywords:
1,2-diaminoethane; conformational analysis; Raman spectroscopy; ab initio MO;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
31
Recensione:
Indirizzi per estratti:
Indirizzo: de Carvalho, LAEB Univra,imbra, Unidade I&D Quim Fis Mol, Fac Ciencias & Tecnol, P-3049 Coimb Univ Coimbra Coimbra Portugal P-3049 nol, P-3049 Coimb
Citazione:
L.A.E.B. de Carvalho et al., "Conformational study of 1,2-diaminoethane by combined ab initio MO calculations and Raman spectroscopy", J MOL STRUC, 483, 1999, pp. 639-646

Abstract

A conformational analysis of the linear polyamine 1,2-diaminoethane was performed by both Raman spectroscopy and ab initio SCF-MO methods (with and without inclusion of water solvent effects). Ten different conformers were detected by ab initio calculations, the most stable ones being TGG' and GGG'. When considering the solvent, the conformations having a higher dipole moment were found to be favoured over the less polar ones. The Raman spectra of this amine obtained for the pure liquid, the aqueous solution and the solid sample, allowed to conclude that its conformational preferences are determined by the relative importance of intra- versus intermolecular hydrogenbonds. (C) 1999 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 02/07/20 alle ore 22:25:41