A Three‐Dimensional Capsule‐like Carbon Nanocage as a Segment Model of Capped Zigzag [12,0] Carbon Nanotubes: Synthesis, Characterization, and Complexation with C₇₀

Herein we report the synthesis and photophysical and supramolecular properties of a novel three‐dimensional capsule‐like hexa‐ peri ‐hexabenzocoronene (HBC)‐containing carbon nanocage, tripodal‐[2]HBC, which is the first synthetic model of capped zigzag [12,0] carbon nanotubes (CNTs). Tripodal‐[2]HBC was synthesized by the palladium‐catalyzed coupling of triboryl hexabenzocoronene and L‐shaped cyclohexane units, followed by nickel‐mediated C−Br/C−Br coupling and subsequent aromatization of the cyclohexane moieties. The physical properties of tripodal‐[2]HBC and its supramolecular host–guest interaction with C 70 were further studied by UV/Vis and fluorescence spectroscopy. Theoretical calculations revealed that the strain energy of tripodal‐[2]HBC was as high as 55.2 kcal mol −1 .