Theoretical and matrix-isolation experimental study of the infrared spectra of 5-azauracil and 6-azauracil

Jan Fulara, Maciej J. Nowak, Leszek Lapinski, Andrzej Leś, Ludwik Adamowicz

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

The infrared absorption spectra of 5-azauracil and 6-azauracil isolated in low-temperature Ar and N2 matrices are reported. Within the limits of accuracy of spectroscopic measurements, both compounds appear to exist, in Ar and N2 matrices, exclusively in dioxo tautomeric forms. An assignment of the observed infrared absorption bands is proposed based on the comparison of experimental frequencies and intensities with those calculated theoretically at ab initio Hartree-Fock level with 6-31G** basis set. Infrared spectra predicted at this level of theory reproduce the experimental spectra sufficiently accurately to enable a reliable assignment. Basis set dependency (6-31G**, 3-21G) of the theoretical result was also accounted for and it turned out that for accurate prediction of frequencies and intensities the use of basis set augmented with polarization functions is of crucial importance.

Original languageEnglish (US)
Pages (from-to)595-613
Number of pages19
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume47
Issue number5
DOIs
StatePublished - 1991

ASJC Scopus subject areas

  • Engineering(all)

Fingerprint Dive into the research topics of 'Theoretical and matrix-isolation experimental study of the infrared spectra of 5-azauracil and 6-azauracil'. Together they form a unique fingerprint.

  • Cite this