Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Protonation of glycine, serine and cysteine. Conformations, proton affinities and intrinsic basicities
Autore:
Noguera, M; Rodriguez-Santiago, L; Sodupe, M; Bertran, J;
Indirizzi:
Univ Autonoma Barcelona, Dept Quim, Bellaterra 08193, Spain Univ Autonoma Barcelona Bellaterra Spain 08193 , Bellaterra 08193, Spain
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 537, anno: 2001,
pagine: 307 - 318
SICI:
0166-1280(20010312)537:<307:POGSAC>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
GAS-PHASE BASICITIES; DENSITY-FUNCTIONAL THEORY; ALPHA-AMINO-ACIDS; AB-INITIO; GASEOUS GLYCINE; ALANINE; CONFORMERS; THERMOCHEMISTRY; PERFORMANCE; MOLECULES;
Keywords:
protonation; conformation; proton affinities;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
47
Recensione:
Indirizzi per estratti:
Indirizzo: Bertran, J Univ Autonoma Barcelona, Dept Quim, Bellaterra 08193, Spain Univ Autonoma Barcelona Bellaterra Spain 08193 a 08193, Spain
Citazione:
M. Noguera et al., "Protonation of glycine, serine and cysteine. Conformations, proton affinities and intrinsic basicities", J MOL ST-TH, 537, 2001, pp. 307-318

Abstract

Proton affinities and gas-phase basicities of glycine, serine and cysteinehave been computed using the three-parameter B3LYP density functional approach, For that, the geometry and vibrational frequencies of several conformations of neutral and protonated glycine, serine and cysteine have been explored. The preferred site for protonation in all aminoacids is the amino group. The lowest conformation always shows an intramolecular hydrogen bond between NH3+ and the carbonylic oxygen. For serine and cysteine, additional hydrogen bonds may be formed, the favored interaction being that in which the oxygen or sulfur atoms of the side chain interact. as proton acceptor, with NH3+. The computed B3LYP proton affinities and gas-phase basicities arein very good agreement with the known experimental data. (C) 2001 ElsevierScience B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 21/09/20 alle ore 12:03:23