Table 4.
Energy Changes (ΔE, ΔH, and ΔG) for the [Zn-OAc]1+ + H2O → [Zn-(OAc/OH2)]1+ reaction from M06/6-311+G(d,p) calculations. ΔE is the electronic energy change for the reaction, not including zero-point energy, while ΔH and ΔG include the zero-point energy and thermal corrections within the harmonic oscillator approximation. All energy differences are in kJ/mol.
| Ligand (L) | ∆rxnEo0K (electronic) | ∆rxnHo298K | ∆rxnGo298K |
|---|---|---|---|
| dimethyl-cross-bridged (1) | −57.3 | −51.8 | −7.5 |
| monomethyl-unbridged (MeUB) | −52.7 | −46.3 | −0.9 |
| dimethyl-unbridged (Me2UB) | −51.0 | −45.9 | −0.5 |
| monomethyl-side-bridged (SB) | −24.9 | −18.7 | 26.5 |