Nanosoldering of thia-cucurbituril macrocycles with transition metals affords novel tubular nanostructures: A computational study

With the aid of quantum chemistry calculations we have designed a novel class of tubular nanostructures obtained from the nanoscale soldering of thia-cucurbituril (thia-CB) macrocycles with transition metal ions (Hg2+, Pd2+, and Pt2+). An analysis of the frontier orbitals indicates that the growth of the nanotube is likely to start at one side only. Furthermore, a supramolecular strategy for the synthesis of thia-CB nanotubes of a desired molecular length is proposed. These novel metal-containing nanostructures might be employed as molecular wires in nanoelectronics.