Table 3. Interaction energies (kJ mol−1) between a reference molecule and its neighbours.
N is the number of equivalent neighbours, R is the distance between molecular centroids (mean atomic position) in Å. The colours identify molecules in Fig. 5 ▸ a, with the reference molecule shown in grey.
| Colour | N | symmetry | R | E elec | E pol | E energy-dispersive | E rep | E total |
|---|---|---|---|---|---|---|---|---|
| Red | 1 | inversion | 9.29 | −3.7 | −1.5 | −27.5 | 14.6 | −20.0 |
| Orange | 1 | inversion | 8.65 | 0.9 | −1.4 | −23.3 | 10.3 | −14.0 |
| Yellow | 1 | inversion | 6.18 | −12.2 | −2.6 | −83.1 | 54.3 | −53.7 |
| Green | 2 | translation | 12.53 | 1.7 | −0.5 | −7.3 | 2.4 | −3.4 |
| Lime | 2 | translation | 9.88 | −2.4 | −0.6 | −19.5 | 14.0 | −11.3 |
| Aqua | 2 | translation | 7.65 | −4.5 | −2.1 | −12.1 | 5.4 | −13.5 |
| Cyan | 1 | inversion | 7.79 | −17.5 | −4.8 | −23.5 | 16.7 | −32.2 |
| Blue | 1 | inversion | 8.76 | −19.3 | −5.0 | −26.9 | 22.3 | −33.8 |
| Indigo | 1 | inversion | 5.84 | −11.7 | −2.7 | −87.7 | 51.5 | −58.9 |
| Purple | 2 | translation | 11.22 | 1.9 | −0.4 | −6.9 | 3.6 | −2.0 |
| Pink | 1 | inversion | 10.79 | −2.6 | −0.4 | −8.1 | 2.1 | −8.8 |