International Journal of Chemical Physics / 2015 / Article / Fig 7

Research Article

Proton-Coupled Electron Transfer in the Reaction of 3,4-Dihydroxyphenylpyruvic Acid with Reactive Species in Various Media

Figure 7

SOMO distribution on the equilibrium structure of the supermolecule resulting from the reaction of 3,4-DHPPA with radical: a B3lyp/6-31+G(d). SOMO is entirely delocalized on the phenoxyl moiety, suggesting hydrogen atom transform from the acid to the radical.