Synthesis and characterization of a novel nanosized {[H2tpphz][CoCl4]}n compound: Combined crystallographic, topologic and DFT-calculation approach

A novel protonated polymeric tpphz ligand along with CoCl4 2− as a counterion, {[H2tpphz][CoCl4]}n (where tpphz = tetrapyrido[3,2-a:2’,3’-c:3”,2”-h:2”’,3”’-j] phenazine), has been synthesized and characterized by elemental analysis, Fourier transform infrared spectroscopy (FT-IR), Scanning Electron Microscopy (SEM), and single-crystal X-ray diffraction analysis. The compound crystallizes in the monoclinic system with space group C 1 2/c 1 (No. 15). The crystal structure showed a layered structure based on an uncoordinated cobalt ion, and the planar heterocyclic H2tpphz2+ ion and different types of hydrogen bonds together with π···π and C–H···π stacking are dominant. The experimental studies on the compounds have been accompanied computationally by Density Functional Theory (DFT) calculations.