Artículo
Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
Fecha de publicación:
05/2014
Editorial:
Elsevier Science
Revista:
Chemical Physics Letters
ISSN:
0009-2614
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Coumarin
,
Antiradical
,
Dft
,
Mechanism
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Licencia
Identificadores
Colecciones
Articulos(CCT - NOA SUR)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NOA SUR
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NOA SUR
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
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
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