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

doi:10.1016/0584-8539(95)01598-1

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

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

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 language	English (US)
Pages (from-to)	645-659
Number of pages	15
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	52
Issue number	6
DOIs	https://doi.org/10.1016/0584-8539(95)01598-1
State	Published - Jan 1 1996
Externally published	Yes

Keywords

Ab initio
Azathiouracil
Infrared
Matrix isolation

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10.1016/0584-8539(95)01598-1

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Infrared spectra of 6-azathiouracils : An experimental matrix isolation and theoretical ab initio SCF/6-311G study. / Lapinski, Leszek; Prusinowska, Dorota; Nowak, Maciej J.; Bretner, Maria; Felczak, Krzysztof; Maes, Guido; Adamowicz, Ludwik.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 52, No. 6, 01.01.1996, p. 645-659.

Research output: Contribution to journal › Article › peer-review

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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.",

keywords = "Ab initio, Azathiouracil, Infrared, Matrix isolation",

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AU - Nowak, Maciej J.

AU - Bretner, Maria

AU - Felczak, Krzysztof

AU - Maes, Guido

AU - Adamowicz, Ludwik

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AB - 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.

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