Research Article
Proton-Coupled Electron Transfer in the Reaction of 3,4-Dihydroxyphenylpyruvic Acid with Reactive Species in Various Media
Table 4
Abstraction free energies of electron, proton, and hydrogen atom from a phenolic acid ROH in kJ/mol.
| | Media | ROH ROH+ + | ROH RO− + H+ | ROH RO• + •H |
| DHPPA3 | Vacuum | 699.4 | 1339.2 | 270.0 | Cyclohexane | 604.8 | 488.3 | 254.4 | Benzene | 581.9 | 283.5 | 254.8 | Methanol | 428.7 | 172.9 | 263.6 | DMSO | 428.0 | 91.9 | 263.7 | Water | 408.1 | 185.8 | 310.8 |
| DHPPA4 | Vacuum | 699.4 | 1355.3 | 288.4 | Cyclohexane | 604.8 | 500.3 | 264.0 | Benzene | 581.9 | 295.4 | 263.2 | Methanol | 428.7 | 174.4 | 256.3 | DMSO | 428.0 | 92.9 | 256.1 | Water | 408.1 | 186.5 | 304.6 |
| DHPPA8 | Vacuum | 699.40 | 1363.5 | 280.5 | Cyclohexane | 604.78 | 506.9 | 257.3 | Benzene | 581.87 | 301.6 | 256.8 | Methanol | 428.71 | 174.9 | 252.7 | DMSO | 428.04 | 94.9 | 253.0 | Water | 408.1 | 187.4 | 298.5 |
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