title: Controlling the confinement and alignment of fullerene C(70) in para-substituted calix[5]arenes.
abstract: In toluene fullerene C(70) forms 2:1 complexes with p-benzylcalix[5]arene (1) and p-phenylcalix[5]arene (2), [C(70) subset1(2)].6(C(7)H(8)) and [C(70) subset2(2)].7(C(7)H(8)). The fullerene molecules are completely shrouded by two calix[5]arenes in addition to terminal benzyl groups from other supermolecules, [C(70) subset1(2)], and solvent. Within the capsule-like supermolecules the calixarenes have distinctly different arrangements relative to the principal axis of the fullerene; for [C(70) subset1(2)].6(C(7)H(8)) the oxygen planes of the two calixarenes are skewed by 37.0 and 47.5 degrees , whereas in [C(70) subset2(2)].7(C(7)H(8)) 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 degrees , 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 C(70) with the cavitand-type molecules and toluene.
authors.affiliation: School of Biomedical, Biomolecular and Chemical Sciences, The University of Western Australia, 35 Stirling Hwy, Crawley, WA 6009, Australia.
authors.forename: Mohamed
authors.initials: M
authors.lastname: Makha
authors.forename: Joshua J
authors.initials: JJ
authors.lastname: McKinnon
authors.forename: Alexandre N
authors.initials: AN
authors.lastname: Sobolev
authors.forename: Mark A
authors.initials: MA
authors.lastname: Spackman
authors.forename: Colin L
authors.initials: CL
authors.lastname: Raston
mesh_terms: D047250:Calixarenes / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D008958:Models, Molecular
chemical_list: D037741:Fullerenes; C069836:fullerene C70; D047250:Calixarenes