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dc.contributor.author
Rodríguez, Sergio Antonio
dc.contributor.author
Baumgartner, Maria Teresa del V.
dc.date.available
2017-02-07T18:42:47Z
dc.date.issued
2014-05
dc.identifier.citation
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
dc.identifier.issn
0009-2614
dc.identifier.uri
http://hdl.handle.net/11336/12671
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Coumarin
dc.subject
Antiradical
dc.subject
Dft
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Mechanism
dc.subject.classification
Química Orgánica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-02-07T17:51:08Z
dc.journal.volume
601
dc.journal.pagination
116-123
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
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
dc.description.fil
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
dc.journal.title
Chemical Physics Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2014.03.080
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261414002401
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