Table 1. The inner energies, enthalpy, and free energies of two possible reaction paths from 1,3,5-trihydroxybenzene (B3LYP/6-311 + G(d,p), 350 °C).
| Molecules | ΔU° (a.u.)a | ΔH° (a.u.) | ΔG° (a.u.) |
|---|---|---|---|
| C6H3(OH)3 | −457.751473 | −457.749500 | −457.866678 |
| Product_1b | −762.648472 | −762.646499 | −762.811336 |
| Product_2c | −839.102622 | −839.100649 | −839.283390 |
| Al2O3 | −710.521939 | −710.519966 | −710.609449 |
| Al(OH)3 | −470.026849 | −470.024876 | −470.119574 |
| H2O | −76.389182 | −76.387209 | −76.438032 |
| Reactions | ΔU° (kCal/mol) | ΔH° (kCal/mol) | ΔG° (kCal/mol) |
| Reaction_1 | −104.61 | −107.49 | −103.19 |
| Step_1_1 | 47.76 | 46.52 | 28.84 |
| Step_1_2 | −152.36 | −154.02 | −132.03 |
| Reaction_2 | −69.19 | −65.60 | −58.53 |
| Step_2_1 | 6.99 | 11.40 | 7.49 |
| Step_2_2 | −76.18 | −77.01 | −66.02 |
a1 a.u. = 627.509469 kCal/mol = 2626.754637 kJ/mol.
bProduct_1: Biphenylene, (C6H2(OH)2)2.
cProduct_2: Benzene-ether, C6H3(OH)2OC6H3(OH)2.