Study on the Computational Nutraceutics of a Citrus Flavonoid: An Approach Using Conceptual Density Functional Theory (CDFT) | Chapter 10 | New Innovations in Chemistry and Biochemistry Vol. 1

 The goal of this study is to evaluate the M06 density functional family for calculating the molecular structure and characteristics of the Naringin flavonoid, as well as the chemical reactivity descriptors, using the Conceptual DFT (CDFT) technique. Using the Fukui function indices and the dual descriptor f(2), the active sites for nucleophilic and electrophilic assaults have been found (r). As a last verification of the validity of the previous technique, the descriptors produced using vertical energy values were compared to those derived using the Koopmans' theorem approximation.

Author (S) Details

Norma Flores-Holguin
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

Juan Frau
Departament de Quimica, Facultad de Ciencias, Universitat de les Illes Balears, Palma de Mallorca, E-07122, Spain.

Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

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