Chemical Reactivity Theory Applied to the Calculation of the Local Reactivity Descriptors of a Colored Maillard Reaction Product
Juan Frau
Departament de Qu´ımica, Universitat de les Illes Balears, Palma de Mallorca, 07122, Spain
Daniel Glossman-Mitnik *
Departament de Qu´ımica, Universitat de les Illes Balears, Palma de Mallorca, 07122, Spain and Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ´ıa, Centro de Investigaci ´on en Materiales Avanzados, Chihuahua, Chih 31136, Mexico
*Author to whom correspondence should be addressed.
Abstract
This computational study assessed ten density functionals that include CAM-B3LYP, LC-ωPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ωB97X, and ωB97XD related to the Def2TZVP basis set together with the SMD solvation model. These are assessed in calculating the molecular properties and structure of the pyrrolopyrrole-2-carbaldehyde molecule (PPA) in water. 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 predicted Maximum absorption wavelength tends to be considerably accurate relative to the experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate in predicting the chemical reactivity of this molecule.
Keywords: PPA, conceptual DFT, chemical reactivity theory, Parr function, maximum absorption wavelength