A conceptual DFT study of the molecular properties of glycating carbonyl compounds
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- 作者：Juan Frau ; Daniel Glossman-Mitnik
- 关键词：Computational chemistry ; Molecular modeling ; Glycating carbonyl compounds ; Maillard reaction ; Conceptual DFT ; Chemical reactivity theory
- 刊名：Chemistry Central Journal
- 出版年：2017
- 出版时间：December 2017
- 年：2017
- 卷：11
- 期：1
- 全文大小：1140KB
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry/Food Science, general;
- 出版者：Springer International Publishing
- ISSN：1752-153X
- 卷排序：11
文摘
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 \(\Delta {f}(\mathbf {r})\) and the electrophilic and nucleophilic Parr functions. The glycating power of the studied compounds have been compared with the same property for simple carbohydrates.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