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Titolo:
A THEORETICAL-STUDY OF THE INFRARED-SPECTRA OF GUANINE TAUTOMERS
Autore:
GOULD IR; VINCENT MA; HILLIER IH;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Spectrochimica acta. Part A: Molecular spectroscopy
fascicolo: 12, volume: 49, anno: 1993,
pagine: 1727 - 1734
SICI:
0584-8539(1993)49:12<1727:ATOTIO>2.0.ZU;2-U
Fonte:
ISI
Lingua:
ENG
Soggetto:
NUCLEIC-ACID CONSTITUENTS; MATRIX-ISOLATION; URACIL; SPECTROSCOPY; MOLECULES; MONOMERS; CYTOSINE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
22
Recensione:
Indirizzi per estratti:
Citazione:
I.R. Gould et al., "A THEORETICAL-STUDY OF THE INFRARED-SPECTRA OF GUANINE TAUTOMERS", Spectrochimica acta. Part A: Molecular spectroscopy, 49(12), 1993, pp. 1727-1734

Abstract

The harmonic frequencies, IR intensities and the potential energy distributions of the vibrational modes of the keto and enol tautomers of guanine are calculated at the Hartree-Fock 6-31G* level. The results are compared with the experimental spectra obtained in an argon low temperature matrix. Excellent agreement is found between calculated and experimental frequencies. The use of a potential energy decomposition scheme is shown to allow a comparison with the atomic character of themodes that are inferred from experiment. It is found that optimization without symmetry constraints is necessary to obtain a true minimum on the HF/6-31G* potential energy surface.

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Documento generato il 27/11/20 alle ore 15:51:25