Theoretical determination of the redox electrode potential of cyanidin

Mihaiela Andoni, Mihai Medeleanu, Mariana Ştefănuţ, Adina Căta, Ioana Ienaşcu, Cristian Tanasie, Raluca Oana Pop

Abstract


The redox 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 (differences between experiment and theory are within the range 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.


Keywords


cyanidin, electrode potential, ab initio methods, atomic charges, antioxidant



DOI: https://doi.org/10.2298/JSC150715075A

Copyright (c) 2015 Journal of the Serbian Chemical Society - J. Serb. Chem. Soc.

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