Table 3.
Gibbs free energy, enthalpy, and entropy contribution (kcal/mol) for the complexation of Zr(OH)4 by the tetrahydroxamic acid ligands (Equation 2) at 298.15 K calculated at the M06L level with the pseudopotential LanL2DZ for the Zr atom and the 6-31+G* basis set for the rest of the atoms[a].
| Ligand | ΔG | ΔH | TΔS |
|---|---|---|---|
| C7 | −66.4 (−71.0) | −42.3 (−45.2) | 24.1 (25.8) |
| L7 | −67.4 (−70.6) | −43.7 (−47.3) | 23.7 (23.3) |
| C6 | −60.0 (−62.2) | −37.1 (−36.7) | 22.9 (25.5) |
| L6 | −66.4 (−68.0) | −43.3 (−44.9) | 23.1 (23.1) |
| C5 | −44.7 (−49.2) | −22.4 (−23.8) | 22.3 (25.4) |
| L5 | −47.5 (−53.2) | −24.1 (−28.9) | 23.4 (24.3) |
[a]
Numbers in parenthesis represent the values calculated in the reaction field of water with the polarizable continuum model (PCM) based on the gas phase optimized geometries.