Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations

Autores
Romano, Élida; Iramain, Maximiliano Alberto; Manzur, Maria Eugenia; Brandan, Silvia Antonia
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this investigation, structures of freebase or neutral, anionic, cationic and zwiterionic species of non-steroidal anti-inflammatory piroxicam agent have been optimised in gas phase and aqueous solution by using B3LYP/6-311++G** calculations in order to predict structural, electronic, topological and vibrational properties for all the species. The solvation energies follow the tendency: cation > anion > zwitterion > neutral. The neutral species presents low hydration and higher stabilities in both media. The frontier orbitals studies show that the reactivity increase according the following order: neutral < cation < anion < zwitterion, thus, the zwitterion is the most reactive species in both media. Very good concordances between experimental and theoretical 1 H- and 13C-NMR, IR, Raman and ultraviolet spectra. Complete assignments of all the species and their scaled internal force constants are reported the scaled quantum mechanical force field (SQMFF) methodology.
Fil: Romano, Élida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Manzur, Maria Eugenia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Materia
PIROXICAM
FORCE FIELD
MOLECULAR STRUCTURE
FRONTIER ORBITAL
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/258178
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields CalculationsRomano, ÉlidaIramain, Maximiliano AlbertoManzur, Maria EugeniaBrandan, Silvia AntoniaPIROXICAMFORCE FIELDMOLECULAR STRUCTUREFRONTIER ORBITALhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this investigation, structures of freebase or neutral, anionic, cationic and zwiterionic species of non-steroidal anti-inflammatory piroxicam agent have been optimised in gas phase and aqueous solution by using B3LYP/6-311++G** calculations in order to predict structural, electronic, topological and vibrational properties for all the species. The solvation energies follow the tendency: cation > anion > zwitterion > neutral. The neutral species presents low hydration and higher stabilities in both media. The frontier orbitals studies show that the reactivity increase according the following order: neutral < cation < anion < zwitterion, thus, the zwitterion is the most reactive species in both media. Very good concordances between experimental and theoretical 1 H- and 13C-NMR, IR, Raman and ultraviolet spectra. Complete assignments of all the species and their scaled internal force constants are reported the scaled quantum mechanical force field (SQMFF) methodology.Fil: Romano, Élida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaFil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaFil: Manzur, Maria Eugenia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaFil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaAMO Publisher2024-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/258178Romano, Élida; Iramain, Maximiliano Alberto; Manzur, Maria Eugenia; Brandan, Silvia Antonia; Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations; AMO Publisher; European Journal of Theoretical and Applied Sciences; 2; 4; 7-2024; 864-8932786-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://ejtas.com/index.php/journal/article/view/1098info:eu-repo/semantics/altIdentifier/doi/10.59324/ejtas.2024.2(4).72info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:51:52Zoai:ri.conicet.gov.ar:11336/258178instacron: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:34982025-10-15 14:51:52.856CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations
title Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations
spellingShingle Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations
Romano, Élida
PIROXICAM
FORCE FIELD
MOLECULAR STRUCTURE
FRONTIER ORBITAL
title_short Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations
title_full Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations
title_fullStr Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations
title_full_unstemmed Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations
title_sort Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations
dc.creator.none.fl_str_mv Romano, Élida
Iramain, Maximiliano Alberto
Manzur, Maria Eugenia
Brandan, Silvia Antonia
author Romano, Élida
author_facet Romano, Élida
Iramain, Maximiliano Alberto
Manzur, Maria Eugenia
Brandan, Silvia Antonia
author_role author
author2 Iramain, Maximiliano Alberto
Manzur, Maria Eugenia
Brandan, Silvia Antonia
author2_role author
author
author
dc.subject.none.fl_str_mv PIROXICAM
FORCE FIELD
MOLECULAR STRUCTURE
FRONTIER ORBITAL
topic PIROXICAM
FORCE FIELD
MOLECULAR STRUCTURE
FRONTIER ORBITAL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this investigation, structures of freebase or neutral, anionic, cationic and zwiterionic species of non-steroidal anti-inflammatory piroxicam agent have been optimised in gas phase and aqueous solution by using B3LYP/6-311++G** calculations in order to predict structural, electronic, topological and vibrational properties for all the species. The solvation energies follow the tendency: cation > anion > zwitterion > neutral. The neutral species presents low hydration and higher stabilities in both media. The frontier orbitals studies show that the reactivity increase according the following order: neutral < cation < anion < zwitterion, thus, the zwitterion is the most reactive species in both media. Very good concordances between experimental and theoretical 1 H- and 13C-NMR, IR, Raman and ultraviolet spectra. Complete assignments of all the species and their scaled internal force constants are reported the scaled quantum mechanical force field (SQMFF) methodology.
Fil: Romano, Élida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Manzur, Maria Eugenia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
description In this investigation, structures of freebase or neutral, anionic, cationic and zwiterionic species of non-steroidal anti-inflammatory piroxicam agent have been optimised in gas phase and aqueous solution by using B3LYP/6-311++G** calculations in order to predict structural, electronic, topological and vibrational properties for all the species. The solvation energies follow the tendency: cation > anion > zwitterion > neutral. The neutral species presents low hydration and higher stabilities in both media. The frontier orbitals studies show that the reactivity increase according the following order: neutral < cation < anion < zwitterion, thus, the zwitterion is the most reactive species in both media. Very good concordances between experimental and theoretical 1 H- and 13C-NMR, IR, Raman and ultraviolet spectra. Complete assignments of all the species and their scaled internal force constants are reported the scaled quantum mechanical force field (SQMFF) methodology.
publishDate 2024
dc.date.none.fl_str_mv 2024-07
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/11336/258178
Romano, Élida; Iramain, Maximiliano Alberto; Manzur, Maria Eugenia; Brandan, Silvia Antonia; Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations; AMO Publisher; European Journal of Theoretical and Applied Sciences; 2; 4; 7-2024; 864-893
2786-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/258178
identifier_str_mv Romano, Élida; Iramain, Maximiliano Alberto; Manzur, Maria Eugenia; Brandan, Silvia Antonia; Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations; AMO Publisher; European Journal of Theoretical and Applied Sciences; 2; 4; 7-2024; 864-893
2786-7447
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://ejtas.com/index.php/journal/article/view/1098
info:eu-repo/semantics/altIdentifier/doi/10.59324/ejtas.2024.2(4).72
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv AMO Publisher
publisher.none.fl_str_mv AMO Publisher
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 13.22299

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