International Journal of Chemical Physics

Research Article

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

Table 2

NPA charges () and spin densities carried by elements of the reaction at the transition state. The superscripts 3 and 4 on DHPPA indicate that the hydrogen atom concerned by the abstraction is H3 and H4, respectively. The symbol X denotes the unknown transferred particle.
 MediaNPA chargesSpin densities
RO X OH RO X OH
DHPPA3 Vacuum −0.02 0.52 −0.50 0.73 0.00 0.27
Cyclohexane 0.11 0.52 −0.63 0.82 0.00 0.18
Benzene 0.10 0.53 −0.63 0.83 0.00 0.17
Methanol 0.26 0.52 −0.78 0.96 0.00 0.04
Water 0.25 0.52 −0.79 0.98 0.00 0.02
DHPPA4 Vacuum −0.02 0.52 −0.50 0.76 0.00 0.24
Cyclohexane ——————
Benzene 0.12 0.53 −0.65 0.89 0.00 0.11
Methanol 0.28 0.55 −0.83 0.99 0.00 0.01
Water 0.29 0.55 −0.84 0.99 0.00 0.01