Table 4. Electronic and Gibbs Free Energies (in the Gas Phase and in Water) for the DO4S and DO3S Complexes of Cu2+ and Cu+a.
| gas phase |
water |
|||||
|---|---|---|---|---|---|---|
| M | ligand | coordination | ΔE | ΔG | ΔE | ΔG |
| Cu2+ | DO4S | [4N] | –412.4 | –399.4 | –192.7 | –179.7 |
| [4N,S] | –417.4 | –404.2 | –190.9 | –177.7 | ||
| [4N,2S] | –410.1 | –396.6 | –179.8 | –166.2 | ||
| DO3S | [4N] | –411.4 | –399.5 | –196.6 | –184.8 | |
| [4N,S] | –418.1 | –403.8 | –197.4 | –183.1 | ||
| [4N,2S] | –411.2 | –395.5 | –185.9 | –170.3 | ||
| Cu+ | DO4S | [4N] | –117.3 | –104.7 | –60.6 | –48.0 |
| [4N,S] | –128.3 | –115.4 | –68.9 | –56.0 | ||
| [4N,2S] | –122.5 | –108.5 | –60.6 | –46.6 | ||
| DO3S | [4N] | –119.7 | –108.6 | –63.4 | –52.4 | |
| [4N,S] | –130.6 | –117.1 | –71.4 | –57.9 | ||
| [4N,2S] | –126.2 | –111.4 | –63.9 | –49.0 | ||
a
All energies are in kilocalories per mole. Level of theory: (COSMO-)ZORA-OPBE/TZ2P//ZORA-OPBE/TZP.