Quantum chemical investigation on structures of pyrrolic amides functionalized (5,5) single-walled carbon nanotube and their binding with halide ions

The structures of mono- and di-podal pyrrolic amides functionalized (5,5) single-walled carbon nanotubes (SWCNTs) and their complexes with fluoride, chloride, and bromide ions were obtained using the two-layered ONIOM(MO:MO) and density functional theory (DFT) methods. The binding energies between halide ions and all the receptors and their charge transfers were obtained using DFT method. The computational results indicate that the pyrrolic amide functionalized on the SWCNT affects to the density of state and energy gap of SWCNT. All the free receptors, mono-, di-podal pyrrolic amides and the functionalized SWCNT forming the strongest complexes were found.