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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:
-
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- 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