Calculated barrier heights (ΔG‡) and reaction energies (ΔG, kcal mol−1) for different numbers of Zn2+ ions and different reaction pathways. SCS-RI-MP2/aug-cc-pVTZ//B3LYP-GD3BJ/B1a.
| One Zn2+ | Two Zn2+ | |
|---|---|---|
| 1st step | ||
| ΔG‡ | 16.9 | 39.6 |
| ΔG | −8.0 | 26.2 |
| 2nd step | ||
| ΔG‡ | Not found | 12.0 |
| ΔG | −10.5 | |
a
SCS-RI-MP2 single point calculations on geometries optimised at DFT level of theory, taking into account the free energy and solvent corrections from DFT calculations, see Table S4.† B1 = 6-31+G(d,p) for the P and the O atoms coordinated to Zn, the SDD Stuttgart/Dresden ECP for Zn, and the 6-31G(d) basis set for all other atoms.