title: A conceptual DFT study of the molecular properties of glycating carbonyl compounds.
abstract: Several glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties. In particular, the chemical reactivity descriptors that arise from conceptual density functional theory and chemical reactivity theory have been calculated through a [Formula: see text]SCF protocol. The validity of the KID (Koopmans' in DFT) procedure has been checked by comparing the reactivity descriptors obtained from the values of the HOMO and LUMO with those calculated through vertical energy values. The reactivity sites have been determined by means of the calculation of the Fukui function indices, the condensed dual descriptor [Formula: see text] and the electrophilic and nucleophilic Parr functions. The glycating power of the studied compounds have been compared with the same property for simple carbohydrates.Graphical abstractSeveral glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties, the chemical reactivity descriptors and the validity of the KID (Koopmans' in DFT) procedure.
authors.affiliation: Departament de Química, Universitat de les Illes Balears, Carretera de Valldemossa, Km 7.5, 07010 Palma, Spain.
authors.forename: Juan
authors.initials: J
authors.lastname: Frau
authors.affiliation: Departament de Química, Universitat de les Illes Balears, Carretera de Valldemossa, Km 7.5, 07010 Palma, Spain.|Departamento de Medio Ambiente y Energía, Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31136 Chihuahua, Chih Mexico.
authors.forename: Daniel
authors.identifier: 0000-0002-9583-4256
authors.initials: D
authors.lastname: Glossman-Mitnik
keywords: Chemical reactivity theory; Computational chemistry; Conceptual DFT; Glycating carbonyl compounds; Maillard reaction; Molecular modeling