International Journal of Chemical Physics / 2015 / Article / Tab 3

Research Article

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 + OHOH + 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