A Simple Rotor GuestMolecule Mediates the Formationof Cage or Channel Structures of Halogen-Bonding Host Cocrystals

Rotor molecules directed self−assembly and their electronic spectroscopy have become significant topics in chemistry or materials science. Herein simple linear rotors 2−phenylpyridine (oPP) and biphenyl (BP) are used to construct host−guest cocrystals by halogen bond and π−hole bond. The hexagonal cage−type and hexagonal channel−type host structures are constructed under the mediation of the same rotor guest, oPP, with dihedral angle of 4.2o and 13.7o respectively, by the cooperation of different noncovalent interactions, such as C−I···−O−N+ halogen bond, π−hole···π bond, C−H···F, C−H···π hydrogen bonds and so on during the crystallization. Moreover, the twisted state of rotor guest in hexagonal cage or channel−type host structures exerts remarkable influence on luminescence behavior of ternary cocrystals, which display light−purple and bright orange color luminescence, respectively, under 365 nm radiation. It has remarkable significance to obtain host structures with cavity or channel characteristics cau...