Table 5. Summary of interaction energies (kJ mol−1) calculated for (I).
| Contact | R (Å) | E ele | E pol | E dis | E rep | E tot |
|---|---|---|---|---|---|---|
| H7A⋯H12i + | 6.30 | |||||
| H36⋯C12i | −17.5 | −7.0 | −112.7 | 68.0 | −68.8 | |
| H13⋯H26ii + | 9.76 | |||||
| C13⋯H26ii | −8.7 | −2.0 | −31.6 | 18.0 | −24.0 | |
| C16⋯H23iii | 9.46 | −12.9 | −2.0 | −41.9 | 29.5 | −28.2 |
| C24⋯H34iv | 10.62 | −11.0 | −2.8 | −33.8 | 21.6 | −26.0 |
Notes: Symmetry operations: (i) 1 − x, 1 − y, −z; (ii) 1 + x, y, z; (iii) 1 − x, −y, 1 − z; (iv) 1 − x, −y, −z.