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Organic Based Reducing Agents. Prediction of Oxidation Potentials of Electron Rich Radicals From the Analysis of Am1 Charge Density Distributions [1]

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Electrochemical oxidation potentials ofmethoxy substituted bezyl, -naphthylmethyl, phenethyl, diphenylmethyl and cumyl radicals, substituted at the α-, 2-, 3-, or -position have been measured by photomodulation oltammetry. These data are compared to ionization potentials calculated using the M1 molecular orbital method. Although a plot of the oxidation potentials versus the AM ionization potentials is quite scattered, an essentially linear relationship is found for a plot of the relative oxidation potential (i.e. compared to that of the unsubstituted parent radical) and the fraction of charge in the pz orbital of the parent cation. The relationship is remarkable considering the potentials span a range of a. 1 eV (23 kcal mol-1) and the fractional charges span a range of ca. 0.5 of a unit charge. The utility of such a relationship as a predictive tool in the design of simple organic based reducing agents is discussed.

Affiliations: 1: Steacie Institute for Molecular Sciences, National Research Council of Canada, ttawa, Ontario, Canada KIA OR6


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