TY - JOUR
T1 - Computational nutraceutics
T2 - Chemical reactivity properties of the flavonoid Naringin by means of conceptual DFT
AU - Martínez-Araya, Jorge Ignacio
AU - Salgado-Morán, Guillermo
AU - Glossman-Mitnik, Daniel
N1 - Copyright:
Copyright 2013 Elsevier B.V., All rights reserved.
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84878706525&partnerID=8YFLogxK
U2 - 10.1155/2013/850297
DO - 10.1155/2013/850297
M3 - Article
AN - SCOPUS:84878706525
SN - 2090-9063
JO - Journal of Chemistry
JF - Journal of Chemistry
M1 - 850297
ER -