Computational Nutraceutics : Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT
Joint Authors
Glossman-Mitnik, Daniel
Salgado-Morán, Guillermo
Martínez-Araya, Jorge Ignacio
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-05-07
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Martínez-Araya, Jorge Ignacio& Salgado-Morán, Guillermo& Glossman-Mitnik, Daniel. 2013. Computational Nutraceutics : Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-503199
Modern Language Association (MLA)
Martínez-Araya, Jorge Ignacio…[et al.]. Computational Nutraceutics : Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT. Journal of Chemistry No. 2013 (2013), pp.1-8.
https://search.emarefa.net/detail/BIM-503199
American Medical Association (AMA)
Martínez-Araya, Jorge Ignacio& Salgado-Morán, Guillermo& Glossman-Mitnik, Daniel. Computational Nutraceutics : Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT. Journal of Chemistry. 2013. Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-503199
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-503199