Analysis of dielectric properties of cytosine in aqueous solution

Autores
Manzur, Maria Eugenia; Romano, Élida; Vallejo, S.; Wesler, S.; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; Molina, María A. A.
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The dipole moment of cytosine in dilute aqueous solutions was experimentally determined through permitivity, refraction index and density measurements in order to study the solvent effect on the behaviour of cytosine under the action of a low frequency electric field. Buckingham's equation was used, and μexp = 7.99 D was obtained. A theoretical study was also undertaken which considered cytosine in isolation and in two association models of the solute with four and six molecules of water respectively. The data for the dipole moment as well as an estimation of the hydration energies were obtained from models evaluated at three theoretical levels: Semiempirical calculations (in particular the AM1 method), ab initio calculations at the RHF/6-31+G* level of theory and density functional theory (B3LYP/6-31+G*) for the inclusion of electronic correlation. Although the six water molecule model bonded by hydrogen bonds was shown to be the more stable one, the results of μexp confirm that both intermolecular association models are compatible.
Fil: Manzur, Maria Eugenia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Vallejo, S.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Wesler, S.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Cátedra de Química General Ii; Argentina
Fil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Cátedra de Química General Ii; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Molina, María A. A.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Materia
CYTOSINE
Molecular calculations
solvent effect
Dipole moment
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:11336/136382
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/136382
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Analysis of dielectric properties of cytosine in aqueous solutionManzur, Maria EugeniaRomano, ÉlidaVallejo, S.Wesler, S.Suvire, Fernando DanielEnriz, Ricardo DanielMolina, María A. A.CYTOSINEMolecular calculationssolvent effectDipole momenthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The dipole moment of cytosine in dilute aqueous solutions was experimentally determined through permitivity, refraction index and density measurements in order to study the solvent effect on the behaviour of cytosine under the action of a low frequency electric field. Buckingham's equation was used, and μexp = 7.99 D was obtained. A theoretical study was also undertaken which considered cytosine in isolation and in two association models of the solute with four and six molecules of water respectively. The data for the dipole moment as well as an estimation of the hydration energies were obtained from models evaluated at three theoretical levels: Semiempirical calculations (in particular the AM1 method), ab initio calculations at the RHF/6-31+G* level of theory and density functional theory (B3LYP/6-31+G*) for the inclusion of electronic correlation. Although the six water molecule model bonded by hydrogen bonds was shown to be the more stable one, the results of μexp confirm that both intermolecular association models are compatible.Fil: Manzur, Maria Eugenia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Vallejo, S.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Wesler, S.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Cátedra de Química General Ii; ArgentinaFil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Cátedra de Química General Ii; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; ArgentinaFil: Molina, María A. A.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaElsevier Science2001-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/136382Manzur, Maria Eugenia; Romano, Élida; Vallejo, S.; Wesler, S.; Suvire, Fernando Daniel; et al.; Analysis of dielectric properties of cytosine in aqueous solution; Elsevier Science; Journal of Molecular Liquids; 94; 2; 11-2001; 87-960167-7322CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0167732201002604info:eu-repo/semantics/altIdentifier/doi/10.1016/S0167-7322(01)00260-4info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:49:55Zoai:ri.conicet.gov.ar:11336/136382instacron: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 09:49:55.273CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Analysis of dielectric properties of cytosine in aqueous solution
title Analysis of dielectric properties of cytosine in aqueous solution
spellingShingle Analysis of dielectric properties of cytosine in aqueous solution
Manzur, Maria Eugenia
CYTOSINE
Molecular calculations
solvent effect
Dipole moment
title_short Analysis of dielectric properties of cytosine in aqueous solution
title_full Analysis of dielectric properties of cytosine in aqueous solution
title_fullStr Analysis of dielectric properties of cytosine in aqueous solution
title_full_unstemmed Analysis of dielectric properties of cytosine in aqueous solution
title_sort Analysis of dielectric properties of cytosine in aqueous solution
dc.creator.none.fl_str_mv Manzur, Maria Eugenia
Romano, Élida
Vallejo, S.
Wesler, S.
Suvire, Fernando Daniel
Enriz, Ricardo Daniel
Molina, María A. A.
author Manzur, Maria Eugenia
author_facet Manzur, Maria Eugenia
Romano, Élida
Vallejo, S.
Wesler, S.
Suvire, Fernando Daniel
Enriz, Ricardo Daniel
Molina, María A. A.
author_role author
author2 Romano, Élida
Vallejo, S.
Wesler, S.
Suvire, Fernando Daniel
Enriz, Ricardo Daniel
Molina, María A. A.
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv CYTOSINE
Molecular calculations
solvent effect
Dipole moment
topic CYTOSINE
Molecular calculations
solvent effect
Dipole moment
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 dipole moment of cytosine in dilute aqueous solutions was experimentally determined through permitivity, refraction index and density measurements in order to study the solvent effect on the behaviour of cytosine under the action of a low frequency electric field. Buckingham's equation was used, and μexp = 7.99 D was obtained. A theoretical study was also undertaken which considered cytosine in isolation and in two association models of the solute with four and six molecules of water respectively. The data for the dipole moment as well as an estimation of the hydration energies were obtained from models evaluated at three theoretical levels: Semiempirical calculations (in particular the AM1 method), ab initio calculations at the RHF/6-31+G* level of theory and density functional theory (B3LYP/6-31+G*) for the inclusion of electronic correlation. Although the six water molecule model bonded by hydrogen bonds was shown to be the more stable one, the results of μexp confirm that both intermolecular association models are compatible.
Fil: Manzur, Maria Eugenia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Vallejo, S.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Wesler, S.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Cátedra de Química General Ii; Argentina
Fil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Cátedra de Química General Ii; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Molina, María A. A.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
description The dipole moment of cytosine in dilute aqueous solutions was experimentally determined through permitivity, refraction index and density measurements in order to study the solvent effect on the behaviour of cytosine under the action of a low frequency electric field. Buckingham's equation was used, and μexp = 7.99 D was obtained. A theoretical study was also undertaken which considered cytosine in isolation and in two association models of the solute with four and six molecules of water respectively. The data for the dipole moment as well as an estimation of the hydration energies were obtained from models evaluated at three theoretical levels: Semiempirical calculations (in particular the AM1 method), ab initio calculations at the RHF/6-31+G* level of theory and density functional theory (B3LYP/6-31+G*) for the inclusion of electronic correlation. Although the six water molecule model bonded by hydrogen bonds was shown to be the more stable one, the results of μexp confirm that both intermolecular association models are compatible.
publishDate 2001
dc.date.none.fl_str_mv 2001-11
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/11336/136382
Manzur, Maria Eugenia; Romano, Élida; Vallejo, S.; Wesler, S.; Suvire, Fernando Daniel; et al.; Analysis of dielectric properties of cytosine in aqueous solution; Elsevier Science; Journal of Molecular Liquids; 94; 2; 11-2001; 87-96
0167-7322
CONICET Digital
CONICET
url http://hdl.handle.net/11336/136382
identifier_str_mv Manzur, Maria Eugenia; Romano, Élida; Vallejo, S.; Wesler, S.; Suvire, Fernando Daniel; et al.; Analysis of dielectric properties of cytosine in aqueous solution; Elsevier Science; Journal of Molecular Liquids; 94; 2; 11-2001; 87-96
0167-7322
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0167732201002604
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0167-7322(01)00260-4
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
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_ 1842269001377382400
score 13.13397

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