TITLE:
Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors
AUTHORS:
Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik
KEYWORDS:
Melanoidin M8, Conceptual DFT, Chemical Reactivity, Dual Descriptor, Parr Function
JOURNAL NAME:
Computational Molecular Bioscience,
Vol.8 No.2,
June
7,
2018
ABSTRACT: This study evaluated a fixed long-range corrected range-separated
hybrid (RSH) density functional associated with the Def2TZVP basis set
alongside the Solvation Model based on Density (SMD) for the computation of the
structure, molecular properties and chemical reactivity of the M8 intermediate
melanoidin pigment. The preference of the active sites pertinent to radical,
nucleophilic and electrophilic attacks is made through linking them with the
electrophilic and nucleophilic Parr functions, Fukui function indices, and
condensed Dual Descriptor. This study showed that the MN12SX density functional
is the most suitable one for predicting the chemical reactivity of this system.