Table 1.
Calculated interaction energies (kJ mol−1), %Ecomp contributions to stabilization energy for selected HB and close contacts in BTC 2a.
| Interaction | -Eele | -Epol | -Edis | Erep | -Etot | %Eelea | %Edisa | Rb |
|---|---|---|---|---|---|---|---|---|
| C21–H21···Cg2iv,c | 9.5 | 5.5 | 89.5 | 44.8 | 64.5 | 9.1 | 85.6 | 7.11 |
| C2–O2···Cg5iv,c | ||||||||
| Cg1···Cg4viii,c | ||||||||
| C5–H5⋯N13i | 35.8 | 9.3 | 35.1 | 52.9 | 42.5 | 44.6 | 43.8 | 11.9 |
| C2–O2⋯C2vi | 12.6 | 3.5 | 46.7 | 25.9 | 40.5 | 20.1 | 74.4 | 11.0 |
| C8–H8⋯O1ii | 8.9 | 2.7 | 30.4 | 20.0 | 25.5 | 21.2 | 72.4 | 16.5 |
| C30–H30⋯F34iii | 23.9 | 4.2 | 18.7 | 29.4 | 26.5 | 51.1 | 40.0 | 16.9 |
| Cg3···Cg3vii,c | 7.6 | 3.3 | 30.8 | 16.1 | 27.4 | 18.2 | 73.9 | 13.6 |
| C25–H25···Cg4v,c | 5.3 | 0.9 | 32.3 | 18.2 | 23.1 | 13.8 | 83.9 | 7.67 |
a
The % contribution of Ecomp (%Ecomp) is calculated through (Ecomp/Estab) × 100 where Estab = Eele + Epol + Edisp.
b
R = distance between centroids of the interacting molecules in Å.
c
Cg is the centroid of the n ring formed by the atoms indicated in parenthesis: Cg1 (N11–C15), Cg2 (N27–C26), Cg3 (N29–C33), Cg4 (C5–C10) and Cg5 (C16–C21).