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

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 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 Δf(r).