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Application of Changes in Atomic Charges Resulting from Different Electrochemical Oxidation Mechanisms for the Estimation of the First Oxidation Potential of Flavonoids

In addition to our model based on the sum of the differences in the net atomic charges between a cation and a neutral flavonoid ( ΔNACCat-Neut) over the carbon atoms in the flavonoid skeleton, here I present two complementary models for the estimation of the first electrochemical oxidation potential, Ep1. The models were also based on the sum of differences in the net atomic charges, but between other species of a flavonoid ; between a radical and an anion of a flavonoid, ΔNACRad- Anion, and between a radical and a neutral flavonoid, ΔNACRad-Neut. These three variables are connected with different mechanisms (SET-PT, SPLET and HAT) of electron loss during the electrochemical oxidation of a flavonoid. It was shown that the best model for the given set of 29 flavonoids was obtained by using mean values of all of the three variables as a variable (R2 = 0.974, S.E. = 0.042 and S.E.cv = 0.45) which could mean that all three mechanisms are equally possible.

electrooxidation, the first oxidation potential ; polyphenols ; net atomic charges ; QSPR

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