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 language||English (US)|
|Number of pages||15|
|Journal||Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy|
|State||Published - 1996|
Bibliographical noteFunding Information:
This study has been supportedb y European Union grant no. CIPA-CT 93-0108a nd in part by the office of Health and EnvironmentaRl e-searchD, epartmenotf Energyu nderc ontractn o. DEFG0393ER61605O. ne of us (L.A.) acknowledges support for his stay at Universit6 Paul Sabatierb y CNRS of France. L.A. would also like to thank ProfessorsJ. -P. Daudey and J.-P. Malrieu for their hospitality.
- Ab initio
- Matrix isolation