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

12 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 - 1996

Keywords

Ab initio
Azathiouracil
Infrared
Matrix isolation

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/0584-8539(95)01598-1

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

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",

author = "Leszek Lapinski and Dorota Prusinowska and Nowak, {Maciej J.} and Maria Bretner and Krzysztof Felczak and Guido Maes and Ludwik Adamowicz",

note = "Funding 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.",

year = "1996",

doi = "10.1016/0584-8539(95)01598-1",

language = "English (US)",

volume = "52",

pages = "645--659",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

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publisher = "Elsevier B.V.",

number = "6",

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T1 - Infrared spectra of 6-azathiouracils

T2 - An experimental matrix isolation and theoretical ab initio SCF/6-311G study

AU - Lapinski, Leszek

AU - Prusinowska, Dorota

AU - Nowak, Maciej J.

AU - Bretner, Maria

AU - Felczak, Krzysztof

AU - Maes, Guido

AU - Adamowicz, Ludwik

N1 - Funding 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.

PY - 1996

Y1 - 1996

N2 - 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.

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.

KW - Ab initio

KW - Azathiouracil

KW - Infrared

KW - Matrix isolation

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

Abstract

Keywords

ASJC Scopus subject areas

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