Investigation on the molecular, electronic, biological and spectroscopic properties of a novel cobalt complex : An intuition from an experimental and computational perspective

The preparation, spectroscopic, biological and electrical characterization, in addition of the X-ray crystal structure investigation of a novel tree-dimensional compound [C6H16N2 Co(NCS)4] is reported. The synthetized compound crystallizes in the P212121 space group. The structure is made up of layers of cobalt (II) bridged by terminally bound thiocyanate-N ligand achieving distorted MN4 tetrahedron surroundings around the metal center. The main source of the distortion of the ideal tetrahedron is due to the geometrical constraints issued from the occurrence of piperazinium ligand, the values of the N–Co–N bond angles covering the range 101.64(11)–116.81(12)°. The vibrational modes of the functional groups were investigated using FT-IR measurements. Hirshfeld surface analysis was performed to investigate the short contacts and hydrogen bonds in the compound. In addition of the study of the photoluminescent behavior which reveals a high optical property. Explorations of impedance spectroscopy on [C6H16N2 Co(NCS)4] reveal fascinating electrical behavior which reveals that the Co complex component can be used as an electronic chip and under certain conditions, this semiconductor have the ability to act either as a conductor which can be a considered as a pure element. The thermal analysis was used to confirm the crystal thermal stability. Finally, the compound’s antioxidant activity and the molecular docking were occurred which suggest that the Cobalt complex acts as a COX-2 inhibitor Agent.