Articles
DFT analysis of cyanidin stabilization criteria in the presence of phenolic acids
Authors:
Irina Yu. Potoroko, Artem V. Malinin
Abstract:
This study presents the results of quantum chemical modeling of cyanidin complexes with phenolic acids using density functional theory (DFT). The aim of the study was to establish quantitative criteria for stabilizing the effectiveness of phenolic acids with respect to cyanidin. Data on the localization of HOMO and LUMO molecular orbitals between cyanidin, phenolic acids, and their complexes are presented, along with the results of quantum chemical calculations. The authors optimized the geometry and subsequently calculated the electronic properties of cyanidin, caffeic, ferulic, and chlorogenic acids, as well as their molecular complexes. The stability ranking of phenolic acids was performed depending on the electronic energy: chlorogenic acid (−1297.14 Hartree) > ferulic acid (−687.75 Hartree) > caffeic acid (−648.47 Hartree). The authors determined the highest electronic energy to be observed for the cyanidin/ chlorogenic acid molecular complex (−2326.37 Hartree). The highest HOMO–LUMO energy gap was observed for the ferulic acid molecule (4.14 eV). Based on the analysis of the total electronic energy and the HOMO–LUMO gap, it was established that chlorogenic acid, which is capable of forming a complex with a combination of high bond strength and sufficient chemical inertness, might be the most effective color stabilizer for cyanidin. The obtained results form the basis for the predictable design of stable pigment systems and require further experimental verification.
Keywords:
density functional theory; cyanidin; phenolic acids; color stabilization
For citation:
Potoroko I.Yu., Malinin A.V. DFT analysis of cyanidin stabilization criteria in the presence of phenolic acids. Индустрия питания|Food Industry. 2026. Vol. 11, No. 1. Pp. 69–74. DOI: 10.29141/2500-1922-2026-11-1-7. EDN: PXKNOW.
