2026-06-14T03:30:16Zhttps://repisalud.isciii.es/rest/oai/requestoai:repisalud.isciii.es:20.500.12105/204042024-11-28T20:38:58Zcom_20.500.12105_15322com_20.500.12105_2051col_20.500.12105_16967
Repisalud
author
Frau, Juan
author
Glossman-Mitnik, Daniel
2024-07-11T09:07:32Z
2024-07-11T09:07:32Z
2017-01-23
Frau J, Glossman-Mitnik D. A conceptual DFT study of the molecular properties of glycating carbonyl compounds. Chem Cent J. 2017 Jan 23;11:8.
10.1186/s13065-017-0239-7
1752-153X
Chemistry Central Journal
http://hdl.handle.net/20.500.13003/9982
28123450
2-s2.0-85010903485
http://hdl.handle.net/20.500.12105/20404
395467300001
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 Delta 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 Delta f (r) and the electrophilic and nucleophilic Parr functions. The glycating power of the studied compounds have been compared with the same property for simple carbohydrates.
eng
Computational chemistry
Molecular modeling
Glycating carbonyl compounds
Maillard reaction
Conceptual DFT
Chemical reactivity theory
A conceptual DFT study of the molecular properties of glycating carbonyl compounds
research article