Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media

Autores
Iramain, Maximiliano Alberto; Cataldo, Pablo Gabriel; Guzzetti, Karina Andrea; Castillo, María V.; Manzur, María E.; Romano, Élida; Antonia Brandán, Silvia
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Experimental FT-IR, FT-Raman and UV spectra have been combined with hybrid B3LYP/6–311++G** calculations and the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of monohydrated dimer (MD) of violuric acid in gas and aqueous media. Complete vibrational assignments and its scaled force constants are reported together with the corresponding to anhydrous and monohydrate monomer. From four anhydrous C1, C2, C3, C4 monomers, C4 is the most stable in both media. In solution, the initial structure of C2 change to the tautomeric species most stable C4. The MD reveals a higher solvation energy while natural bond orbital (NBO) and atoms in molecules (AIM) calculations support the higher stability of this species due to the six H bonds interactions and to its higher expansion of volume in solution. The MD is the most reactive species, as revealed by the lowest gap value and by high global electrophilicity and most negative global nucleophilicity indexes. Very good concordances are observed among the predicted IR, Raman, 13C NMR and UV spectra and the corresponding experimental ones. Comparisons of predicted 13C NMR and electronic spectra with the experimental one show that those three species of violuric acid could be present in aqueous solution. Similar f(νC=O) and f(νC-O) force constants for the three species are justified by the important delocalization of electrons evidenced in anhydrous and monohydrate species by NBO calculations.
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Cataldo, Pablo Gabriel. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Guzzetti, Karina Andrea. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Castillo, María V.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Manzur, María E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Romano, Élida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Antonia Brandán, Silvia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Materia
VIOLURIC ACID
TAUTOMER
FORCE FIELD
DFT CALCULATIONS
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:11336/260622
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/260622
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different mediaIramain, Maximiliano AlbertoCataldo, Pablo GabrielGuzzetti, Karina AndreaCastillo, María V.Manzur, María E.Romano, ÉlidaAntonia Brandán, SilviaVIOLURIC ACIDTAUTOMERFORCE FIELDDFT CALCULATIONShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Experimental FT-IR, FT-Raman and UV spectra have been combined with hybrid B3LYP/6–311++G** calculations and the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of monohydrated dimer (MD) of violuric acid in gas and aqueous media. Complete vibrational assignments and its scaled force constants are reported together with the corresponding to anhydrous and monohydrate monomer. From four anhydrous C1, C2, C3, C4 monomers, C4 is the most stable in both media. In solution, the initial structure of C2 change to the tautomeric species most stable C4. The MD reveals a higher solvation energy while natural bond orbital (NBO) and atoms in molecules (AIM) calculations support the higher stability of this species due to the six H bonds interactions and to its higher expansion of volume in solution. The MD is the most reactive species, as revealed by the lowest gap value and by high global electrophilicity and most negative global nucleophilicity indexes. Very good concordances are observed among the predicted IR, Raman, 13C NMR and UV spectra and the corresponding experimental ones. Comparisons of predicted 13C NMR and electronic spectra with the experimental one show that those three species of violuric acid could be present in aqueous solution. Similar f(νC=O) and f(νC-O) force constants for the three species are justified by the important delocalization of electrons evidenced in anhydrous and monohydrate species by NBO calculations.Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; ArgentinaFil: Cataldo, Pablo Gabriel. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; ArgentinaFil: Guzzetti, Karina Andrea. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaFil: Castillo, María V.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaFil: Manzur, María E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaFil: Romano, Élida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaFil: Antonia Brandán, Silvia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaElsevier Science2024-09info: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/11336/260622Iramain, Maximiliano Alberto; Cataldo, Pablo Gabriel; Guzzetti, Karina Andrea; Castillo, María V.; Manzur, María E.; et al.; Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media; Elsevier Science; Journal of Molecular Liquids; 409; 125527; 9-2024; 1-110167-7322CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0167732224015861info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molliq.2024.125527info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:07:28Zoai:ri.conicet.gov.ar:11336/260622instacron: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:34982025-09-29 10:07:29.084CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media
title Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media
spellingShingle Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media
Iramain, Maximiliano Alberto
VIOLURIC ACID
TAUTOMER
FORCE FIELD
DFT CALCULATIONS
title_short Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media
title_full Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media
title_fullStr Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media
title_full_unstemmed Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media
title_sort Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media
dc.creator.none.fl_str_mv Iramain, Maximiliano Alberto
Cataldo, Pablo Gabriel
Guzzetti, Karina Andrea
Castillo, María V.
Manzur, María E.
Romano, Élida
Antonia Brandán, Silvia
author Iramain, Maximiliano Alberto
author_facet Iramain, Maximiliano Alberto
Cataldo, Pablo Gabriel
Guzzetti, Karina Andrea
Castillo, María V.
Manzur, María E.
Romano, Élida
Antonia Brandán, Silvia
author_role author
author2 Cataldo, Pablo Gabriel
Guzzetti, Karina Andrea
Castillo, María V.
Manzur, María E.
Romano, Élida
Antonia Brandán, Silvia
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv VIOLURIC ACID
TAUTOMER
FORCE FIELD
DFT CALCULATIONS
topic VIOLURIC ACID
TAUTOMER
FORCE FIELD
DFT CALCULATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Experimental FT-IR, FT-Raman and UV spectra have been combined with hybrid B3LYP/6–311++G** calculations and the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of monohydrated dimer (MD) of violuric acid in gas and aqueous media. Complete vibrational assignments and its scaled force constants are reported together with the corresponding to anhydrous and monohydrate monomer. From four anhydrous C1, C2, C3, C4 monomers, C4 is the most stable in both media. In solution, the initial structure of C2 change to the tautomeric species most stable C4. The MD reveals a higher solvation energy while natural bond orbital (NBO) and atoms in molecules (AIM) calculations support the higher stability of this species due to the six H bonds interactions and to its higher expansion of volume in solution. The MD is the most reactive species, as revealed by the lowest gap value and by high global electrophilicity and most negative global nucleophilicity indexes. Very good concordances are observed among the predicted IR, Raman, 13C NMR and UV spectra and the corresponding experimental ones. Comparisons of predicted 13C NMR and electronic spectra with the experimental one show that those three species of violuric acid could be present in aqueous solution. Similar f(νC=O) and f(νC-O) force constants for the three species are justified by the important delocalization of electrons evidenced in anhydrous and monohydrate species by NBO calculations.
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Cataldo, Pablo Gabriel. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Guzzetti, Karina Andrea. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Castillo, María V.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Manzur, María E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Romano, Élida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Antonia Brandán, Silvia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
description Experimental FT-IR, FT-Raman and UV spectra have been combined with hybrid B3LYP/6–311++G** calculations and the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of monohydrated dimer (MD) of violuric acid in gas and aqueous media. Complete vibrational assignments and its scaled force constants are reported together with the corresponding to anhydrous and monohydrate monomer. From four anhydrous C1, C2, C3, C4 monomers, C4 is the most stable in both media. In solution, the initial structure of C2 change to the tautomeric species most stable C4. The MD reveals a higher solvation energy while natural bond orbital (NBO) and atoms in molecules (AIM) calculations support the higher stability of this species due to the six H bonds interactions and to its higher expansion of volume in solution. The MD is the most reactive species, as revealed by the lowest gap value and by high global electrophilicity and most negative global nucleophilicity indexes. Very good concordances are observed among the predicted IR, Raman, 13C NMR and UV spectra and the corresponding experimental ones. Comparisons of predicted 13C NMR and electronic spectra with the experimental one show that those three species of violuric acid could be present in aqueous solution. Similar f(νC=O) and f(νC-O) force constants for the three species are justified by the important delocalization of electrons evidenced in anhydrous and monohydrate species by NBO calculations.
publishDate 2024
dc.date.none.fl_str_mv 2024-09
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/11336/260622
Iramain, Maximiliano Alberto; Cataldo, Pablo Gabriel; Guzzetti, Karina Andrea; Castillo, María V.; Manzur, María E.; et al.; Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media; Elsevier Science; Journal of Molecular Liquids; 409; 125527; 9-2024; 1-11
0167-7322
CONICET Digital
CONICET
url http://hdl.handle.net/11336/260622
identifier_str_mv Iramain, Maximiliano Alberto; Cataldo, Pablo Gabriel; Guzzetti, Karina Andrea; Castillo, María V.; Manzur, María E.; et al.; Vibrational assignments of monohydrate dimer of violuric acid by using FT-IR, FT-Raman and UV spectra and DFT calculations in different media; Elsevier Science; Journal of Molecular Liquids; 409; 125527; 9-2024; 1-11
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://linkinghub.elsevier.com/retrieve/pii/S0167732224015861
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molliq.2024.125527
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
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score 13.070432

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