Novel complex based on [Co(SCN)4] and piperazine derivate : Synthesis, characterization, theoretical study, thermal features, optical studies and electronic investigations

Abstract

The crystal structure of the synthesized compound, [Co(SCN)4] (C10H14FN2)2, comprises separate complexes in which the Co2+ cations are fourfold coordinated by four N- bonded thiocyanate motifs to induce distorted CoN4 tetrahedra and two 1-(2-fluorophenyl) piperazinium cations. The entities are further linked by N single bond H···S H-bonds in a 3-D network generated along the c-axis direction establishing chains. Interestingly, single crystal diffraction has occurred, in addition to the X-ray powder diffraction to punctuate the purity of the synthesized complex, adding to the optical behavior study using FT-IR. Intermolecular interaction and stabilization of dimer complexes in the crystal packing are explored using Hirshfeld surface analysis to highlight the role of molecular interaction in the crystal packing. The di-electrical investigations show interesting electrical behavior of the tilted compound. The thermal stability analyses occurred and it appeared that the dissociation of the entities starts at about 500 K. In addition, density functional theory (DFT) calculations were used to study the electronic properties and the optical properties of the studied system.