Table 8. Analysis of Interaction Energies in I3 (in kcal mol–1)a Motifs Found in Crystal Structures from the CSD with I···I Distances Set to the Sum of van der Waals radii.
| refcode | ΔEint | ΔVelstat | ΔEoi | ΔEPauli | ΔEdisp |
|---|---|---|---|---|---|
| Simple Alkane Derivatives | |||||
| IODOFO0444 | –11.69 | –10.40 | –7.44 | 20.66 | –14.44 |
| Simple Benzene Derivatives | |||||
| HIBENZ1170 | –17.90 | –11.78 | –10.12 | 24.54 | –20.54 |
| ISAWIK71 | –9.86 | –6.42 | –5.20 | 12.53 | –10.77 |
| SAQZOY018 | –10.80 | –7.31 | –5.55 | 15.53 | –13.47 |
| UCENOG014 | –15.78 | –9.16 | –8.21 | 19.14 | –17.56 |
| UCEPAU4 | –12.68 | –8.90 | –6.79 | 17.79 | –14.78 |
| Aromatic Heterocycle Derivatives | |||||
| BOWRUC0272 | –7.57 | –6.10 | –4.49 | 13.28 | –10.26 |
| Nonsymmetrical Aromatic Derivatives | |||||
| QODRUW73 | –26.04 | –17.92 | –11.12 | 37.58 | –34.59 |
| TONVUP74 | –8.32 | –6.87 | –5.11 | 12.83 | –9.17 |
| XOGVOF0175 | –11.86 | –7.77 | –6.20 | 17.10 | –14.99 |
| Aromatic Derivatives of 3-Fold Symmetry | |||||
| GANZUR67 | –7.88 | –7.23 | –4.81 | 13.34 | –9.17 |
| GAPBUV67 | –7.95 | –7.29 | –4.82 | 13.28 | –9.13 |
| LEFXEA76 | –14.60 | –8.01 | –5.97 | 15.63 | –16.24 |
a
Computed at the ZORA-BLYP-D3(BJ)/TZ2P level.