Table 4. A summary of interaction energies (kJ mol−1) calculated for (I).
Contact | R (Å) | E ele | E pol | E dis | E rep | E tot |
---|---|---|---|---|---|---|
Cg(N2C4)⋯Cg(C6)i + | ||||||
Cg(C6)⋯Cg(C6)i + | 8.12 | −28.9 | −5.0 | −64.7 | 48.2 | −60.8 |
O1⋯H14i | ||||||
C5⋯H7C ii | 7.84 | −21.3 | −5.5 | −60.9 | 43.5 | −52.8 |
O3 ⋯H8A iii + | ||||||
C10 ⋯H8A iii | 7.54 | −10.7 | −2.0 | −56.8 | 32.6 | −42.1 |
C12—H12⋯O2iv + | ||||||
H12⋯H9A iv | 8.17 | −4.4 | −4.6 | −20.5 | 18.0 | −14.8 |
O1⋯H9C v + | ||||||
C7⋯H5v | 7.98 | −3.1 | −2.0 | −16.9 | 14.2 | −10.6 |
Symmetry codes: (i) 1 − x, 1 − y, 2 − z; (ii) 1 − x, 2 − y, 1 − z; (iii) − x, 1 − y, 1 − z; (iv) x, −1 + y, z; (v) 1 + x, y, z.