Computational nutraceutics: Chemical reactivity properties of the flavonoid Naringin by means of conceptual DFT
No hay miniatura disponible
Archivos
Fecha
2013
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Journal of Chemistry
Nombre de Curso
Licencia CC
Attribution 3.0 Unported (CC BY 3.0)
Licencia CC
https://www.hindawi.com/journals/jchem/2013/850297/#copyright
Resumen
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f (2) (r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation has been performed in order to check for the validity of the last procedure.
Notas
Indexación: Scopus.
Palabras clave
Chemical Reactivity, Electronegativity, Descriptors
Citación
Journal of Chemistry, 2013, Article number 850297
DOI
10.1155/2013/850297