Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine

Autores
Brandán, S.A.; Benzal, María Graciela; García Ramos, J.V.; Otero, J.C.; Ben Altabef, Aida
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The Raman spectra of the solid 1,5-dimethylcytosine and the FTIR spectra at room and low temperatures respectively have been registered. Quantum mechanical calculations of energies, geometries and vibrational wavenumbers were carried out by using ab initio (HF) and Density Functional Theory (DFT/BLYP and B3LYP) methods with different basis sets. The best level of theory in order to reproduce the experimental wavenumbers is the BLYP method with the 6-31G* basis set. The theoretical calculations indicate the presence of four stable tautomers of 1,5-dimethylcytosine: amino-oxo; imino-oxo (a and b) and imino-hidroxy. Their geometries were optimised by using the BLYP/6-31G* method, being the amino-oxo tautomer the most stable, followed by the imino-oxo tautomer, while the imino-hidroxy one is the most unstable. The complete assignment of the observed bands in the vibrational spectra of the amino-oxo tautomer is proposed in this work. © 2007 Elsevier B.V. All rights reserved.
Fil: Brandán, S.A.. Universidad Nacional de Tucumán; Argentina
Fil: Benzal, María Graciela. Universidad Nacional de Tucumán; Argentina
Fil: García Ramos, J.V.. Csic - Instituto de Estructura de la Materia (iem);
Fil: Otero, J.C.. Universidad de Málaga; España
Fil: Ben Altabef, Aida. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Materia
1,5-DIMETHYLCYTOSINE
AB INITIO
DFT
INFRARED
RAMAN
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/99312
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/99312
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosineBrandán, S.A.Benzal, María GracielaGarcía Ramos, J.V.Otero, J.C.Ben Altabef, Aida1,5-DIMETHYLCYTOSINEAB INITIODFTINFRAREDRAMANhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The Raman spectra of the solid 1,5-dimethylcytosine and the FTIR spectra at room and low temperatures respectively have been registered. Quantum mechanical calculations of energies, geometries and vibrational wavenumbers were carried out by using ab initio (HF) and Density Functional Theory (DFT/BLYP and B3LYP) methods with different basis sets. The best level of theory in order to reproduce the experimental wavenumbers is the BLYP method with the 6-31G* basis set. The theoretical calculations indicate the presence of four stable tautomers of 1,5-dimethylcytosine: amino-oxo; imino-oxo (a and b) and imino-hidroxy. Their geometries were optimised by using the BLYP/6-31G* method, being the amino-oxo tautomer the most stable, followed by the imino-oxo tautomer, while the imino-hidroxy one is the most unstable. The complete assignment of the observed bands in the vibrational spectra of the amino-oxo tautomer is proposed in this work. © 2007 Elsevier B.V. All rights reserved.Fil: Brandán, S.A.. Universidad Nacional de Tucumán; ArgentinaFil: Benzal, María Graciela. Universidad Nacional de Tucumán; ArgentinaFil: García Ramos, J.V.. Csic - Instituto de Estructura de la Materia (iem); Fil: Otero, J.C.. Universidad de Málaga; EspañaFil: Ben Altabef, Aida. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaElsevier Science2008-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/99312Brandán, S.A.; Benzal, María Graciela; García Ramos, J.V.; Otero, J.C.; Ben Altabef, Aida; Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine; Elsevier Science; Vibrational Spectroscopy; 46; 2; 3-2008; 89-990924-2031CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.vibspec.2007.11.001info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0924203107000860?via%3Dihubinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:46:11Zoai:ri.conicet.gov.ar:11336/99312instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:46:12.836CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine
title Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine
spellingShingle Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine
Brandán, S.A.
1,5-DIMETHYLCYTOSINE
AB INITIO
DFT
INFRARED
RAMAN
title_short Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine
title_full Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine
title_fullStr Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine
title_full_unstemmed Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine
title_sort Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine
dc.creator.none.fl_str_mv Brandán, S.A.
Benzal, María Graciela
García Ramos, J.V.
Otero, J.C.
Ben Altabef, Aida
author Brandán, S.A.
author_facet Brandán, S.A.
Benzal, María Graciela
García Ramos, J.V.
Otero, J.C.
Ben Altabef, Aida
author_role author
author2 Benzal, María Graciela
García Ramos, J.V.
Otero, J.C.
Ben Altabef, Aida
author2_role author
author
author
author
dc.subject.none.fl_str_mv 1,5-DIMETHYLCYTOSINE
AB INITIO
DFT
INFRARED
RAMAN
topic 1,5-DIMETHYLCYTOSINE
AB INITIO
DFT
INFRARED
RAMAN
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The Raman spectra of the solid 1,5-dimethylcytosine and the FTIR spectra at room and low temperatures respectively have been registered. Quantum mechanical calculations of energies, geometries and vibrational wavenumbers were carried out by using ab initio (HF) and Density Functional Theory (DFT/BLYP and B3LYP) methods with different basis sets. The best level of theory in order to reproduce the experimental wavenumbers is the BLYP method with the 6-31G* basis set. The theoretical calculations indicate the presence of four stable tautomers of 1,5-dimethylcytosine: amino-oxo; imino-oxo (a and b) and imino-hidroxy. Their geometries were optimised by using the BLYP/6-31G* method, being the amino-oxo tautomer the most stable, followed by the imino-oxo tautomer, while the imino-hidroxy one is the most unstable. The complete assignment of the observed bands in the vibrational spectra of the amino-oxo tautomer is proposed in this work. © 2007 Elsevier B.V. All rights reserved.
Fil: Brandán, S.A.. Universidad Nacional de Tucumán; Argentina
Fil: Benzal, María Graciela. Universidad Nacional de Tucumán; Argentina
Fil: García Ramos, J.V.. Csic - Instituto de Estructura de la Materia (iem);
Fil: Otero, J.C.. Universidad de Málaga; España
Fil: Ben Altabef, Aida. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
description The Raman spectra of the solid 1,5-dimethylcytosine and the FTIR spectra at room and low temperatures respectively have been registered. Quantum mechanical calculations of energies, geometries and vibrational wavenumbers were carried out by using ab initio (HF) and Density Functional Theory (DFT/BLYP and B3LYP) methods with different basis sets. The best level of theory in order to reproduce the experimental wavenumbers is the BLYP method with the 6-31G* basis set. The theoretical calculations indicate the presence of four stable tautomers of 1,5-dimethylcytosine: amino-oxo; imino-oxo (a and b) and imino-hidroxy. Their geometries were optimised by using the BLYP/6-31G* method, being the amino-oxo tautomer the most stable, followed by the imino-oxo tautomer, while the imino-hidroxy one is the most unstable. The complete assignment of the observed bands in the vibrational spectra of the amino-oxo tautomer is proposed in this work. © 2007 Elsevier B.V. All rights reserved.
publishDate 2008
dc.date.none.fl_str_mv 2008-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/99312
Brandán, S.A.; Benzal, María Graciela; García Ramos, J.V.; Otero, J.C.; Ben Altabef, Aida; Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine; Elsevier Science; Vibrational Spectroscopy; 46; 2; 3-2008; 89-99
0924-2031
CONICET Digital
CONICET
url http://hdl.handle.net/11336/99312
identifier_str_mv Brandán, S.A.; Benzal, María Graciela; García Ramos, J.V.; Otero, J.C.; Ben Altabef, Aida; Theoretical and experimental study of the vibrational spectra of 1.5-dimethylcytosine; Elsevier Science; Vibrational Spectroscopy; 46; 2; 3-2008; 89-99
0924-2031
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.vibspec.2007.11.001
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0924203107000860?via%3Dihub
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842268777909059584
score 13.13397

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