Selected topological parameters of the short O—H⋯O/O+—H⋯O− hydrogen bond H⋯O BCPs for each system. The energy densities (kinetic GBCP, potential VBCP and total HBCP) are in units of Hartrees Å−3. See ESI† (Table S5) for full list of topological parameters including those of the O—H bond.
| System | Interaction | Rij (Å) | ρ(rBCP) (e Å−3) | ∇2ρ(rBCP) (e Å−5) | G(rBCP) | V(rBCP) | H(rBCP) | |V|/G |
|---|---|---|---|---|---|---|---|---|
| 1 | O1—H1⋯O3 | 1.2806 | 0.91(4) | 3.0(2) | 0.82 | −1.43 | −0.61 | 1.74 |
| 2 | O1—H1⋯O2 | 1.2953 | 0.88(3) | −1.7(1) | 0.58 | −1.27 | −0.7 | 2.19 |
| 3d1 | O1—H1⋯O13 | 1.3609 | 0.78(4) | 0.95(1) | 0.58 | −1.09 | −0.51 | 1.87 |
| 3d2 | O9—H9⋯O14 | 1.3049 | 0.88(4) | 1.89(2) | 0.74 | −1.35 | −0.61 | 1.82 |