Computational Analysis of a Colored Maillard Reaction Product from the Conceptual Density Functional Theory Viewpoint

Juan Frau; Daniel Glossman-Mitnik

Juan Frau Departament de Qu�?mica, Universitat de les Illes Balears, Palma de Mallorca, 07122, Spain.
Daniel Glossman-Mitnik Departament de Qu�?mica, Universitat de les Illes Balears, Palma de Mallorca, 07122, Spain and Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ�?a, Centro de Investigaci �on en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

Keywords: PPA, Conceptual DFT, Chemical reactivity theory, Parr function, Maximum absorption wavelength

Abstract

This computational study assessed ten density functionals that include CAM-B3LYP, LC-?PBE, M11,
M11L, MN12L, MN12SX, N12, N12SX, ?B97X, and ?B97XD 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 calculated HOMO
and LUMO of PPA are presented through graphical sketches overlapped to its chemical structure. 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 and nucleophilic Parr functions, and
the condensed dual descriptor ?f(r).