International Journal of Chemical Physics / 2015 / Article / Tab 5

Research Article

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

Table 5

Parameters characterizing the O–H bond cleavage in selected media. in Å is the distance from the oxygen of the phenoxyl moiety to the moved hydrogen atom . in is the corresponding frequency associated with the movement of this hydrogen atom, while and in are the associated rate constants using, respectively, TST/ST and TST/ZCT methods. in is the activation free energy, and = 3, 4. NA stands for not applicable.

Media

Related to the attacked site
Vacuum 0.969 3769 31.2 6.8 10 5.0 10
Cyclohexane 0.975 3645 47.0 1.6 10 3.5 10
Benzene 0.976 3625 53.8 5.1 10 7.1 10
Methanol 0.990 3331 71.8 3.6 10 2.5 10
Water 0.991 3326 78.3 4.8 10 1.6 10

Related to the attacked site
Vacuum 0.964 3710 68.1 1.9 10 6.2 10
Cyclohexane 0.975 3661
Benzene 0.976 3652 78.6 2.9 10 NA
Methanol 0.983 3493 93.3 1.7 10 6.1 10
Water 0.985 3457 90.9