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

…, M Bretner, K Felczak, G Maes, L Adamowicz

Index: Lapinski, Leszek; Prusinowska, Dorota; Nowak, Maciej J.; Bretner, Maria; Felczak, Krzysztof; Maes, Guido; Adamowicz, Ludwik Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 1996 , vol. 52, # 6 p. 645 - 659

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Citation Number: 11

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 ...