Table 5.
B3LYP/6-311 + G(d,p) calculated enthalpies ΔH, entropies, ΔS, and Gibbs energies ΔG, of the ion – AAA systemsa
| System | Complex | ΔH 298, kJ/mol | ΔS 298, J/mol K | ΔG 298, kJ/mol |
|---|---|---|---|---|
| I | Phe···Ni2+ | -1051.8 | -120.6 | -1016.1 |
| I | Phe···Cu2+ | -1199.9 (-1196.6) | -109.9 | -1167.1 (-1165.7) |
| I b | Phe···Cu2+ | -1104.1 (-1096.5) | -105.4 | -1072.6 (-1066.1) |
| II | Phe···Zn2+ | -984.1 | -144.6 | -940.9 |
| I | Trp···Ni2+ | -1184.6 | -112.1 | -1151.2 |
| I | Trp···Cu2+ | -1349.9 (-1346.0) | -108.7 | -1317.5 (-1311.7) |
| I b | Trp···Cu2+ | -1249.7 (-1243.1) | -107.6 | -1217.6 (-1209.2) |
| II | Trp···Zn2+ | -1098.1 | -142.9 | -1055.4 |
| I | Tyr···Ni2+ | -1117.2 | -124.2 | -1080.1 |
| I | Tyr···Cu2+ | -1277.5 (-1272.4) | -116.4 | -1242.8 (-1238.0) |
| I b | Tyr···Cu2+ | -1179.1 (-1171.1) | -115.2 | -1144.8 (-1137.2) |
| II | Tyr···Zn2+ | -1004.9 | -154.7 | -958.9 |
aData in parentheses were taken from the work by Rimola et al. [9].
bBHandHLYP method