In toluene fullerene C70 forms 2:1 complexes with p-benzylcalixarene (1) and p-phenylcalixarene (2), [C70c1 2]·6(C7H8) and [C70⊂ 22]·7(C7H8). The fullerene molecules are completely shrouded by two calixarenes in addition to terminal benzyl groups from other supermolecules, [C70⊂12], and solvent. Within the capsule-like supermolecules the calixarenes have distinctly different arrangements relative to the principal axis of the fullerene: for [C 70⊂12]·6(C7H8) the oxygen planes of the two calixarenes are skewed by 37.0 and 47.5°, whereas in [C70⊂22]·7(C7H8) the principal axes of the fullerene and the two encapsulating calixarenes are more closely aligned with the corresponding angles at 9.7 and 8.6°, and features a pentaphenyl inter-calixarene embrace. The Hirshfeld surfaces of these two complexes have been investigated for a detailed understanding of the orientation and nature of interactions of C70 with the cavitand-type molecules and toluene.
- Hirshfeld surfaces
- Supramolecular chemistry