The prediction of two novel nanotubes composed of macrocyclic structures: a DFT study

The π-expanded macrocycles can be expected to form self-assembled nanostructures such asnanowires, nanotubes, and nanoparticles using π–π interactions [1,2]. Here, we theoreticallyinvestigate some electronic properties of nanotubes composed of π-conjugated macrocycleswhen borazine ring acts as building blocks. As shown from Scheme 1, six membered ringsconnected by carbon–carbon triple bonds are hexagonally arranged in a planar conformationwith high symmetry (D6h). For modeling nanotubes, the nanotubes consist of face-to-faceintermolecular -stacking between the macrocycles up to four stacked macrocycles.