![]() Thus, they are amenable to be studied by analyzing their molecular reactivity properties. These chemical structures are known as Colored Maillard Reaction Products and can be isolated at intermediate stages during the melanoidin formation process.īesides their interest as dye molecules which may be useful as food additives, but also as dyes for dye-sensitized solar cells (DSSC), these compounds have also antioxidant capabilities. In spite of the longstanding aesthetic and practical interest in Maillard derived food coloring materials, relatively little is known about the chemical structures responsible for visual color ( Rizzi, 1997). Visual color in processed foods is largely due to colored products of Maillard or nonenzymic browning reactions. The study found the MN12SX and N12SX density functionals to be the most appropriate in predicting the chemical reactivity of the molecular systems under study starting from the knowledge of the HOMO, LUMO, and HOMO-LUMO gap energies. The choice of active sites applicable to nucleophilic, electrophilic as well as radical attacks were made by linking them with Fukui functions indices, electrophilic and nucleophilic Parr functions, and the condensed Dual Descriptor Δf( r). The chemical reactivity descriptors for the systems were calculated via the Conceptual Density Functional Theory. This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model in the calculation the molecular structure and reactivity properties of the BISARG intermediate melanoidin pigment (5-(2-(E)-(Z)-5-3-(4-acetylamino-4-carboxybutyl)-2-imino-1,3-dihydroimidazol-4-ylideneamino(E)-4-5-oxo-1H-imidazol-1-yl)-2-acetylaminovaleric acid) and its protonated derivative, BISARG(p). 2Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Departamento de Medio Ambiente y Energía, Chihuahua, Mexico.1Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain.Juan Frau 1 and Daniel Glossman-Mitnik 1,2 *
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