Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations

Autores
Brasca, Romina; Romero, Marcelo Ariel; Goicoechea, Hector Casimiro; Kelterer, Anne Marie; Fabian, Walter M. F.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a polarizable continuum model, to produce good performance for the calculated spectra. The lowest energy transitions and the molecular orbital plots were analyzed in detail. The calculated UVspectra are proposed as potential alternatives to initialize the well-known-MCR-ALS algorithm, especially when the spectra of the pure analytes are not available. Moreover, it can be a useful strategy for planning an experimental methodology oriented to multiway analysis when the drug species exhibit acid-base properties.
Fil: Brasca, Romina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Química. Cátedra de Química Analítica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
Fil: Romero, Marcelo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina
Fil: Goicoechea, Hector Casimiro. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Química. Cátedra de Química Analítica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
Fil: Kelterer, Anne Marie . Technische Universität Graz. Institut für Physikalische und Theoretische Chemie; Austria
Fil: Fabian, Walter M. F.. Karl-Franzens-Universität Graz. Institut für Chemie; Austria
Materia
Loratadine
Desloratadine
Electronic Spectra
Td-Dft
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/6545
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6545
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculationsBrasca, RominaRomero, Marcelo ArielGoicoechea, Hector CasimiroKelterer, Anne Marie Fabian, Walter M. F.LoratadineDesloratadineElectronic SpectraTd-Dfthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a polarizable continuum model, to produce good performance for the calculated spectra. The lowest energy transitions and the molecular orbital plots were analyzed in detail. The calculated UVspectra are proposed as potential alternatives to initialize the well-known-MCR-ALS algorithm, especially when the spectra of the pure analytes are not available. Moreover, it can be a useful strategy for planning an experimental methodology oriented to multiway analysis when the drug species exhibit acid-base properties.Fil: Brasca, Romina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Química. Cátedra de Química Analítica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; ArgentinaFil: Romero, Marcelo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); ArgentinaFil: Goicoechea, Hector Casimiro. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Química. Cátedra de Química Analítica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; ArgentinaFil: Kelterer, Anne Marie . Technische Universität Graz. Institut für Physikalische und Theoretische Chemie; AustriaFil: Fabian, Walter M. F.. Karl-Franzens-Universität Graz. Institut für Chemie; AustriaElsevier2013-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6545Brasca, Romina; Romero, Marcelo Ariel; Goicoechea, Hector Casimiro; Kelterer, Anne Marie ; Fabian, Walter M. F.; Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 115; 6-2013; 250-2580584-8539enginfo:eu-repo/semantics/altIdentifier/ark/10.1016/j.saa.2013.06.037info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2013.06.037info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142513006410info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:09:00Zoai:ri.conicet.gov.ar:11336/6545instacron: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 15:09:00.377CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
title Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
spellingShingle Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
Brasca, Romina
Loratadine
Desloratadine
Electronic Spectra
Td-Dft
title_short Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
title_full Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
title_fullStr Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
title_full_unstemmed Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
title_sort Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
dc.creator.none.fl_str_mv Brasca, Romina
Romero, Marcelo Ariel
Goicoechea, Hector Casimiro
Kelterer, Anne Marie
Fabian, Walter M. F.
author Brasca, Romina
author_facet Brasca, Romina
Romero, Marcelo Ariel
Goicoechea, Hector Casimiro
Kelterer, Anne Marie
Fabian, Walter M. F.
author_role author
author2 Romero, Marcelo Ariel
Goicoechea, Hector Casimiro
Kelterer, Anne Marie
Fabian, Walter M. F.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Loratadine
Desloratadine
Electronic Spectra
Td-Dft
topic Loratadine
Desloratadine
Electronic Spectra
Td-Dft
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 study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a polarizable continuum model, to produce good performance for the calculated spectra. The lowest energy transitions and the molecular orbital plots were analyzed in detail. The calculated UVspectra are proposed as potential alternatives to initialize the well-known-MCR-ALS algorithm, especially when the spectra of the pure analytes are not available. Moreover, it can be a useful strategy for planning an experimental methodology oriented to multiway analysis when the drug species exhibit acid-base properties.
Fil: Brasca, Romina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Química. Cátedra de Química Analítica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
Fil: Romero, Marcelo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina
Fil: Goicoechea, Hector Casimiro. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Química. Cátedra de Química Analítica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
Fil: Kelterer, Anne Marie . Technische Universität Graz. Institut für Physikalische und Theoretische Chemie; Austria
Fil: Fabian, Walter M. F.. Karl-Franzens-Universität Graz. Institut für Chemie; Austria
description In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a polarizable continuum model, to produce good performance for the calculated spectra. The lowest energy transitions and the molecular orbital plots were analyzed in detail. The calculated UVspectra are proposed as potential alternatives to initialize the well-known-MCR-ALS algorithm, especially when the spectra of the pure analytes are not available. Moreover, it can be a useful strategy for planning an experimental methodology oriented to multiway analysis when the drug species exhibit acid-base properties.
publishDate 2013
dc.date.none.fl_str_mv 2013-06
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/11336/6545
Brasca, Romina; Romero, Marcelo Ariel; Goicoechea, Hector Casimiro; Kelterer, Anne Marie ; Fabian, Walter M. F.; Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 115; 6-2013; 250-258
0584-8539
url http://hdl.handle.net/11336/6545
identifier_str_mv Brasca, Romina; Romero, Marcelo Ariel; Goicoechea, Hector Casimiro; Kelterer, Anne Marie ; Fabian, Walter M. F.; Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 115; 6-2013; 250-258
0584-8539
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/ark/10.1016/j.saa.2013.06.037
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2013.06.037
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142513006410
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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_ 1846083237592432640
score 13.22299

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