Contemporary Chemistry

Molecular Reactivity of some Maillard Reaction Products Studied through Conceptual DFT

Author(s): Daniel Glossman-Mitnik and Juan Frau

Ten density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97X and WB97XD in connection with the Def2TZVP basis set and the SMD solvation model (water as a solvent) have been assessed for the calculation of the molecular structure and properties of seven key chromophores formed by nonenzymatic browning of hexoses and L-alanine. The chemical reactivity descriptors for the systems are calculated via the Conceptual Density Functional Theory. The choice of active sites applicable to nucleophilic, electrophilic as well as radical attacks is made by linking them with Fukui functions indices, electrophilic Parr functions, and condensed dual descriptor Δf(r). The study found the MN12SX and N12SX density functionals to be the most appropriate in predicting the chemical reactivity of this molecule.



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