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Theoretical determination of the redox electrode potential of cyanidin
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Theoretical determination of the redox electrode potential of cyanidin
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Journal Article
Theoretical determination of the redox electrode potential of cyanidin
2016
Overview
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. nema
Publisher
Journal of the Serbian Chemical Society,Serbian Chemical Society
Subject
