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Comparison of calculated and experimental thermodynamic parameters values in water unless otherwise indicated.
| KSTAB(exp) [FeF6]3− + 3L ↔ [FeL3]+ 6F− |
ΔG(exp) 298 K |
ΔH(calc) | TΔS(calc) | ΔG(calc) 298 K |
ΔG (calc, gas phase) 298 K |
|
|---|---|---|---|---|---|---|
| [Fe(ox)3]3− /[Fe(F)6]3− |
1018.49/1015.04 | −4.6 | 17.3 | 10.1 | 7.2 | 67.4 |
| [Fe(aha)3]3−/ [Fe(F)6]3− |
1028.33/1015.04 | −18.14 | 8.8 | 12.3 | −3.4 | 193.0 |
| [Fe(cat)3]3−/ [Fe(F)6]3− |
1044.9/1015.04 | −40.8 | −18.4 | 6.5 | −25.0 | 38.4 |
