Table 3 Eaction energies of vanillic, isovanillic and o-vanillic acids with hydroxyl radical. (A–C) addition of hydroxyl radical to the aromatic ring of vanillic acid, (D) hydrogen transfer (HAT mechanism) in vanillic acid, (E) hydrogen transfer (HAT mechanism) in isovanillic acid, (F) – hydrogen transfer (HAT mechanism) in o-vanillic acid.
From: Spectroscopic, antioxidant and cytotoxicity studies of vanillic acids
Reaction (Fig. 5.) | Energy of neutral molecule *103 [kJ/mol] | Hydroxy radical energy [kJ/mol] | Radical energy *103 [kJ/mol] | Water energy [kJ/mol] | Reaction energy [kJ/mol] |
|---|---|---|---|---|---|
A | -1603.552 | -196.302 | -1802.542 | -200.763 | 2687.75 |
B | -1603.552 | -1802.547 | 2692.59 | ||
C | -1603.552 | -1802.553 | 2698.78 | ||
D | -1603.552 | -1601.872 | 2780.88 | ||
E | -1603.548 | -1601.873 | 2786.19 | ||
F | -1603.561 | -1601.843 | 2742.04 |
