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 - 1996
Externally published	Yes

Bibliographical 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.

Keywords

Ab initio
Azathiouracil
Infrared
Matrix isolation

Publisher link

10.1016/0584-8539(95)01598-1

Find It

Find It at U of M Libraries

Cite this

@article{f269e7f60199401dbb488fd638c9fb8f,

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",

issn = "1386-1425",

publisher = "Elsevier",

number = "6",

}

TY - JOUR

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

UR - http://www.scopus.com/inward/record.url?scp=4243454014&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4243454014&partnerID=8YFLogxK

U2 - 10.1016/0584-8539(95)01598-1

DO - 10.1016/0584-8539(95)01598-1

M3 - Article

AN - SCOPUS:4243454014

VL - 52

SP - 645

EP - 659

JO - Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy

SN - 1386-1425

IS - 6

ER -

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

Abstract

Bibliographical note

Keywords

Publisher link

Find It

Other files and links

Fingerprint

Cite this