Title: Infrared spectra of 6-azathiouracils: An experimental matrix isolation and theoretical ab initio SCF/6-311G** study
Authors: Lapinski, L ×
Prusinowska, D
Nowak, MJ
Bretner, M
Felczak, K
Maes, Guido
Adamowicz, L #
Issue Date: Jan-1996
Publisher: Pergamon-elsevier science ltd
Series Title: Spectrochimica acta part a-molecular and biomolecular spectroscopy vol:52 issue:6 pages:645-659
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 N-2 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.
ISSN: 0584-8539
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Centre for Sociological Research
× corresponding author
# (joint) last author

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