Infrared spectra of 6-azathiouracils: An experimental matrix isolation and theoretical ab initio SCF/6-311G study

Leszek Lapinski, Dorota Prusinowska, Maciej J. Nowak, Maria Bretner, Krzysztof Felczak, Guido Maes, Ludwik Adamowicz

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Abstract

The infrared (IR) absorption spectra of 2-thio-6-azauracil, 4-thio-6-azauracil and 2,4-dithio-6-azauracil isolated in low-temperature Ar and N2 matrices are reported. These compounds have been found to exist in low-temperature matrices exclusively in the oxothione and dithione tautomeric forms. An assignment of the observed infrared bands is proposed on the basis of comparison of the experimental matrix spectra with the spectra calculated at the ab initio SCF/6-311G** level. The IR spectra of the title compounds are compared with the previously published IR spectra of matrix isolated 2-thiouracil, 4-thiouracil and 2,4-dithiouracil.

Original languageEnglish (US)
Pages (from-to)645-659
Number of pages15
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume52
Issue number6
Publication statusPublished - 1996

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Keywords

  • Ab initio
  • Azathiouracil
  • Infrared
  • Matrix isolation

ASJC Scopus subject areas

  • Spectroscopy

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