| Complexes | Models | Mode of Hydrogen Bonding | H-Bond Distances (Å) | |
| Theoretical | Experimental | |||
| Phenol-water | 1 | −OH---OH2 | 1.8 | ~1.77 |
| 2 | HO----H2O | 2.0 | ~1.77 | |
| 3 | HO----H2O | 2.0 | ~1.77 | |
| 4 | Absent | - | - | |
| Diphenol-water | 1 | −OH---OH2 | 1.8 | ~1.77 |
| 2 | HO----H2O | 2.0 | ~1.77 | |
| 3 | HO----H2O | 2.0 | ~1.77 | |
| 4 | Absent | - | - | |