Lowest BDE, lowest PA and IP/EA values calculated in the gas phase and in water and PEA solvent for three ligands and Ir(iii) complex.
| Properties (kcal mol−1) | Bond position | 2-Phenylpyridinea | Flavonola | Ibuprofena | Ir(iii) complexb | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Gas | Water | PEA | Gas | Water | PEA | Gas | Water | PEA | Gas | Water | PEA | ||
| BDE | C8–O–H | 69.2 | 69.6 | 69.4 | — | — | |||||||
| C13–H | 105.9 | 106.4 | — | — | |||||||||
| C17–H | 111.0 | — | — | ||||||||||
| C31–H | 92.2 | 97.0 | — | ||||||||||
| C32–H | 87.1 | 86.9 | 87.2 | 86.9 | |||||||||
| C35–H | 78.9 | 79.4 | 78.6 | 78.7 | 79.3 | 78.3 | |||||||
| C62–H | 108.8 | — | — | ||||||||||
| C65–H | 104.7 | 104.9 | 102.0 | — | — | ||||||||
| C67–H | 108.8 | — | — | ||||||||||
| PA (ETE) | C8–O–H | 335.1 | — | ||||||||||
| C13–H | 335.1 | 105.2 | 276.7 | 401.7 | 110.6 | ||||||||
| C31–H | 348.9 | 125.8 | 406.1 | 126.1 | |||||||||
| C35–H | 360.8 | 73.5 | 243.4 | 355.5 (37.9) | 72.1 (78.4) | 242.3 | |||||||
| C62–H | 398.7 | 107.1 | 283.8 | 384.8 | 99.5 | ||||||||
| C63–H | 401.7 | 108.2 | 388.3 | 102.4 | |||||||||
| C64–H | 402.7 | 108.3 | 386.7 | 101.2 | |||||||||
| IP (PDE) | 179.5 | 156.2 | 151.5 | 170.1 | 149.1 | 142.3 | 183.4 | 160.2 | 153.8 | 136.4 (291.5) | 130.5 (35.2) | 119.8 | |
| EA | −5.9 | 54.1 | 24.9 | 12.7 | 68.3 | 41.7 | −22.5 | 35.8 | 8.4 | 26.8 | 79.3 | 52.1 | |
a
Calculated at the B3LYP/6-31G(d) level of theory.
b
Calculated at the B3LYP/Lanl2dz//6-31G(d) level of theory.