SDRP Journal of Computational Chemistry & Molecular Modelling

A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors

Co-Authors

Juan Fraua, Francisco Muñoz , Daniel Glossman - Mitnik

Citation

Daniel Glossman-Mitnik, A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors(2016)SDRP Journal of Computational Chemistry & Molecular Modelling 1(2)

Abstract

The Minnesota family of density functionals has been assessed for the calcula- tion of the molecular structure and properties of Neohesperidin Dihydrochalcone (NHDC) that can be an interesting sweetener with potential to act as inhibitors of the nonenzimatic glycation of amino acids and proteins, both acting as antiox- idant and perhaps as chelating agents for metallic ions, like Cu, Al and Fe. 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 in DFT? approximation have been performed in order to check for the validity of the last procedure and the accuracy of the studied density functionals.

We publish articles under Creative Common License (CC-BY) that ensure that all published papers are immediately and permanently available online for everyone, worldwide.
Submit Manuscript