International Journal of Chemical Physics / 2015 / Article / Tab 1

Research Article

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

Table 1

Solvation free energies of hydrogen atom (), proton (), and electron () in kJ/mol, at 6-311++G(d,p) in various media. and are, respectively, the dielectric constant and the dipole moment of the considered media.

Solvent

Cyclohexane 2.02 0.00 −20 −879.6 −56.4
Benzene 2.28 0.00 −20 −1076.0 −69.6
Methanol 32.7 1.71 −20 −1119.7 −140.6
DMSO 46.7 3.90 −20 −1199.3 −141.2
Water 78.4 1.80 27.7 −1104.5 −156.8