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Titolo:
Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study
Autore:
Stepanenko, T; Lapinski, L; Nowak, MJ; Kwiatkowski, JS; Leszczynski, J;
Indirizzi:
Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland Polish Acad Sci Warsaw Poland PL-02668 nst Phys, PL-02668 Warsaw, Poland Nicholas Copernicus Univ, Inst Phys, PL-87100 Torun, Poland Nicholas Copernicus Univ Torun Poland PL-87100 s, PL-87100 Torun, Poland Warsaw Univ, Interdisciplinary Ctr Math & Computat Modeling, PL-02106 Warsaw, Poland Warsaw Univ Warsaw Poland PL-02106 tat Modeling, PL-02106 Warsaw, Poland Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA Jackson State Univ Jackson MS USA 39217 & Interact, Jackson, MS 39217 USA
Titolo Testata:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
fascicolo: 2, volume: 57, anno: 2001,
pagine: 375 - 383
SICI:
1386-1425(200102)57:2<375:TAISO2>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
LOW-TEMPERATURE MATRICES; THERMOCHEMISTRY; EXCHANGE; PHOTOTAUTOMERISM; 2-CHLOROADENINE; EQUILIBRIA; ABINITIO; ADENINE; PURINE; PHASE;
Keywords:
2-thiopurine; 2-mercaptopurine; 2-purinethiol; matrix isolation; infrared spectra; density functional theory; tautomerism; ab initio calculations;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
28
Recensione:
Indirizzi per estratti:
Indirizzo: Nowak, MJ Polish Acad Sci, Inst Phys, Al Lotnikow 32-46, PL-02668 Warsaw, Poland Polish Acad Sci Al Lotnikow 32-46 Warsaw Poland PL-02668 Poland
Citazione:
T. Stepanenko et al., "Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study", SPECT ACT A, 57(2), 2001, pp. 375-383

Abstract

Infrared spectra of 2-thiopurine (2-mercaptopurine, 2-purinethiol) isolated in low-temperature Ar and N-2 matrixes are reported. These spectra indicate that the compound adopts exclusively the thiol N9H tautomeric form. The theoretical calculations of relative energies of 2-thiopurine tautomers have been carried out at the MP4(SDTQ)//HF level using the 6-31G(d, p) basis set. The thiol N9H tautomer was predicted to be the most stable of all isomers of 2-thiopurine. The infrared spectra of the tautomers of 2-thiopurine have been calculated at the DFT(B3LYP)/6-31G(d, p) level. Good agreement between the experimental spectra and the spectra calculated for thiol N9H tautomer supported the identification of the dominant tautomer. It has also allowed for the reliable assignment of the bands observed in the experimental IR spectrum. (C) 2001 Elsevier Science B.V. All rights reserved.

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Documento generato il 23/09/20 alle ore 05:26:48