Table 4 Dissociation reaction energies of vanillic, isovanillic and o-vanillic acids and the energies of the HOMO and LUMO frontal orbitals of acid anions.
From: Spectroscopic, antioxidant and cytotoxicity studies of vanillic acids
Energy of neutral molecule [103 kJ/mol] | Water energy [103 kJ/mol] | Energy of anion [103 kJ/mol] | Energy of H3O+ [103 kJ/mol] | pKa | Dissociation energy kJ/mol | Homo [eV] | Lumo [eV] | Energy GAP [eV] | |
|---|---|---|---|---|---|---|---|---|---|
VA | -1603.552 | -200.746 | -1602.334 | -201.783 | 4.53 | 196.98 | -9.1588 | -5.1574 | 4.0014 |
isoVA | -1603.548 | -200.746 | -1602.334 | -201.783 | 4.35 | 193.46 | -8.9876 | -5.3035 | 3.6841 |
o-VA | -1603.561 | -200.746 | -1602.371 | -201.783 | 2.85 | 158.13 | -9.0715 | -5.3819 | 3.6896 |
