Theoretical determination of the redox electrode potential of cyanidin

• Main Authors: Andoni Mihaiela, Medeleanu Mihai, Ştefănuţ Mariana, Căta Adina, Ienaşcu Ioana, Tănasie Cristian, Pop Raluca
• Format: Article
• Language: English
• Published: Serbian Chemical Society 2016-01-01
• Series: Journal of the Serbian Chemical Society
• Subjects: cyanidin; electrode potential; ab initio methods; atomic charges; antioxidan
• Online Access: http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391500075A.pdf
• ISSN: 0352-5139; 1820-7421

The electrode potential of cyanidin was determined both by experimental (cyclic voltammetry) and theoretical methods, at HF/6-311G(d) level of theory. An isodesmic reaction scheme, involving 1,2-benzoquinone as reference molecules, has been proposed for the computation of electrode potential of cyanidin. The results of the ab initio computations are in reasonable agreement with available experimental measurements; the differences between experiment and theory are within the range of 0.02-0.05V. Geometric parameters of the six more stable conformers of cyanidin are computed, as well as properties like atomic charges and contribution to the HOMO (Highest Occupied Molecular Orbital) energies of each hydroxyl group of the cyanidin.