Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical

Autores
Rodríguez, Sergio Antonio; Baumgartner, Maria Teresa del V.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Structural, electronic and energetic characteristics of a series of 4-hydroxycoumarin derivatives have been studied using DFT to elucidate the mechanisms involved in their antiradical activities against DPPH radical. Different mechanisms were examined. The thermodynamic parameters obtained were BDE, IP, ETE, PA and PDE, both in gas and methanolic phase. The evaluation of these parameters allowed to conclude that the most probable mechanism was HAT. In addition, the transition state (TS) and pre-TS complex for the reaction of hydroxycoumarins and DPPHradical dot were calculated. The results provide a physicochemical understanding of the hydrogen abstraction of a no-phenolic hydroxyl.
Fil: Rodríguez, Sergio Antonio. Universidad Nacional de Santiago del Estero. Facultad de Agronomia y Agroindustrias; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero. Universidad Nacional de Santiago del Estero. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina
Fil: Baumgartner, Maria Teresa del V.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
Coumarin
Antiradical
Dft
Mechanism
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:11336/12671
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radicalRodríguez, Sergio AntonioBaumgartner, Maria Teresa del V.CoumarinAntiradicalDftMechanismhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Structural, electronic and energetic characteristics of a series of 4-hydroxycoumarin derivatives have been studied using DFT to elucidate the mechanisms involved in their antiradical activities against DPPH radical. Different mechanisms were examined. The thermodynamic parameters obtained were BDE, IP, ETE, PA and PDE, both in gas and methanolic phase. The evaluation of these parameters allowed to conclude that the most probable mechanism was HAT. In addition, the transition state (TS) and pre-TS complex for the reaction of hydroxycoumarins and DPPHradical dot were calculated. The results provide a physicochemical understanding of the hydrogen abstraction of a no-phenolic hydroxyl.Fil: Rodríguez, Sergio Antonio. Universidad Nacional de Santiago del Estero. Facultad de Agronomia y Agroindustrias; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero. Universidad Nacional de Santiago del Estero. Centro de Investigaciones y Transferencia de Santiago del Estero; ArgentinaFil: Baumgartner, Maria Teresa del V.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaElsevier Science2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/12671Rodríguez, Sergio Antonio; Baumgartner, Maria Teresa del V.; Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical; Elsevier Science; Chemical Physics Letters; 601; 5-2014; 116-1230009-2614enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.03.080info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261414002401info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T10:58:46Zoai:ri.conicet.gov.ar:11336/12671instacron: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:34982025-09-17 10:58:46.484CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
title Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
spellingShingle Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
Rodríguez, Sergio Antonio
Coumarin
Antiradical
Dft
Mechanism
title_short Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
title_full Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
title_fullStr Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
title_full_unstemmed Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
title_sort Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
dc.creator.none.fl_str_mv Rodríguez, Sergio Antonio
Baumgartner, Maria Teresa del V.
author Rodríguez, Sergio Antonio
author_facet Rodríguez, Sergio Antonio
Baumgartner, Maria Teresa del V.
author_role author
author2 Baumgartner, Maria Teresa del V.
author2_role author
dc.subject.none.fl_str_mv Coumarin
Antiradical
Dft
Mechanism
topic Coumarin
Antiradical
Dft
Mechanism
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Structural, electronic and energetic characteristics of a series of 4-hydroxycoumarin derivatives have been studied using DFT to elucidate the mechanisms involved in their antiradical activities against DPPH radical. Different mechanisms were examined. The thermodynamic parameters obtained were BDE, IP, ETE, PA and PDE, both in gas and methanolic phase. The evaluation of these parameters allowed to conclude that the most probable mechanism was HAT. In addition, the transition state (TS) and pre-TS complex for the reaction of hydroxycoumarins and DPPHradical dot were calculated. The results provide a physicochemical understanding of the hydrogen abstraction of a no-phenolic hydroxyl.
Fil: Rodríguez, Sergio Antonio. Universidad Nacional de Santiago del Estero. Facultad de Agronomia y Agroindustrias; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero. Universidad Nacional de Santiago del Estero. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina
Fil: Baumgartner, Maria Teresa del V.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description Structural, electronic and energetic characteristics of a series of 4-hydroxycoumarin derivatives have been studied using DFT to elucidate the mechanisms involved in their antiradical activities against DPPH radical. Different mechanisms were examined. The thermodynamic parameters obtained were BDE, IP, ETE, PA and PDE, both in gas and methanolic phase. The evaluation of these parameters allowed to conclude that the most probable mechanism was HAT. In addition, the transition state (TS) and pre-TS complex for the reaction of hydroxycoumarins and DPPHradical dot were calculated. The results provide a physicochemical understanding of the hydrogen abstraction of a no-phenolic hydroxyl.
publishDate 2014
dc.date.none.fl_str_mv 2014-05
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/11336/12671
Rodríguez, Sergio Antonio; Baumgartner, Maria Teresa del V.; Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical; Elsevier Science; Chemical Physics Letters; 601; 5-2014; 116-123
0009-2614
url http://hdl.handle.net/11336/12671
identifier_str_mv Rodríguez, Sergio Antonio; Baumgartner, Maria Teresa del V.; Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical; Elsevier Science; Chemical Physics Letters; 601; 5-2014; 116-123
0009-2614
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.03.080
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261414002401
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 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 13.001348

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