A Simple Rotor Guest Molecule Mediates the Formation of Cage or Channel Structures of Halogen-Bonding Host Cocrystals

Rotor molecules can be used to direct supramolecular self-assembly, and the electronic spectroscopic behaviors of these rotors have become widely researched topics in chemistry and materials science. Herein, simple 2-phenylpyridine (oPP) and biphenyl linear rotors are used to construct host–guest cocrystals by halogen bonds and π–hole bonds. Hexagonal cage-type and hexagonal channel-type host structures are constructed under the mediation of the same rotor guest, oPP, with dihedral angles of 4.2° and 13.7°, respectively, by the cooperation of different noncovalent interactions, such as C–I···–O–N+ halogen bonds, π–hole···π bonds, C–H···F, and C–H···π hydrogen bonds, during crystallization. Moreover, the twisted state of the rotor guest in the hexagonal cage-type or channel-type host structures exerts remarkable influence on the luminescence of ternary cocrystals, which display light purple and bright orange colored luminescence, respectively, under a radiation of 365 nm. The work presented in this paper h...