Artículo
Electrochemical and computational study of the initiation step in the photoinduced electron transfer reaction between sulphur and selenide nucleophiles toward 1-bromonaphthalene
Fecha de publicación:
05/2016
Editorial:
John Wiley & Sons Ltd
Revista:
Journal Of Physical Organic Chemistry
ISSN:
0894-3230
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The initiation step of the photosubstitution reaction between 1-bromonaphthalene and a number of nucleophilic sulphur and selenium centred anions to afford 1-naphthylsulphide/selenide derivatives was investigated experimentally and by means of quantum chemical calculations. The frontier orbital energies of the anions were computed, and the values obtained agree with the lack of reactivity in the ground state. This model fails in accounting different reactivity of the anions toward the triplet state of 1-bromonaphthalene. Basicity and Eox were also calculated for all the anions finding a better agreement with the experimental reactivity and other measured properties such as pKa and oxidation potentials.
Palabras clave:
Dft
,
Electrochemistry
,
Electron Transfer
,
Redox
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Colecciones
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Bouchet, Lydia María; Pierini, Adriana Beatriz; Brunetti, Veronica; Argüello, Juan Elias; Electrochemical and computational study of the initiation step in the photoinduced electron transfer reaction between sulphur and selenide nucleophiles toward 1-bromonaphthalene; John Wiley & Sons Ltd; Journal Of Physical Organic Chemistry; 29; 11; 5-2016; 620-628
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