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