Table 1 Computed DFT energy interactions in 1 without (TPB-ZnI2) and with (TPB-ZnI2(NB)) included nitrobenzene (NB) solvent.
TPB-ZnI2 | TPB-ZnI2(NB) | |
|---|---|---|
Interaction energies (E) | Interlocked: 89 kcal/mol Noninterlocked: 47 kcal/mol | Interlocked: 111 kcal/mol Noninterlocked: 27 kcal/mol |
Lattice energy (E*) | Single cage: 505 kcal/mol Chain: 398 kcal/mol | Single cage: 556 kcal/mol Chain: 417 kcal/mol |
Host–guest energies Ehost-guest | TPB-NB: n.a. | TPB-NB: 46 kcal/mol |
