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

Table 3

Free energies of reactions involving coreactive species and abstracted or transferred particle (, , and ) in kJ/mol at B3LYP/6-31+G(d).

Media	^•OH + OH^−	^•OH + ^•H H2O	^•OH + H^+	OBr^− + H^+ HOBr
Vacuum	−160.3	−436.0	−544.1	−1438.1
Cyclohexane	−329.0	−418.8	35.4	−536.3
Benzene	−332.2	−419.1	212.6	−327.4
Methanol	−397.7	−422.0	90.1	−180.3
DMSO	−400.1	−422.1	165.8	−98.6
Water	−387.3	−469.8	67.3	−191.3