Table 1.
ZPE corrected dissociation energy (D0 kcal/mol), enthalpy (ΔH, kcal/mol) and free energy (ΔG, kcal/mol) changes at 298 K for the dissociation process [(FLP)AuNg]+ → Ng + [(FLP)Au]+ (Ng = Ar-Rn), HOMO-LUMO energy differences (ΔEH-L, eV), NPA charges at Au and Ng centers (q, au), WBI of Au-P (WBIAu-P) and Au-Ng (WBIAu-Ng) bonds calculated at M062X-D3/def2TZVP level.
| Complex | D0 | ΔH | ΔG | ΔEH-L | q(Au) | q(Ng) | WBIAu-P | WBIAu-Ng |
|---|---|---|---|---|---|---|---|---|
| [(FLP)Au]+ | 5.21 | 0.42 | 0.692 | |||||
| [(FLP)AuAr]+ | 6.0 | 6.1 | −1.6 | 5.58 | 0.25 | 0.11 | 0.752 | 0.187 |
| [(FLP)AuKr]+ | 8.8 | 8.9 | 1.2 | 5.59 | 0.21 | 0.16 | 0.735 | 0.256 |
| [(FLP)AuXe]+ | 11.9 | 12.0 | 4.2 | 5.58 | 0.17 | 0.22 | 0.710 | 0.348 |
| [(FLP)AuRn]+ | 13.3 | 13.3 | 5.8 | 5.58 | 0.16 | 0.23 | 0.705 | 0.366 |