An imidazolium-based cobalt(II) sulfato complex: Synthesis, structural, spectroscopic, thermal analysis, magnetic studies and in silico molecular docking investigations

Abstract

A novel cobalt (II) complex with chemical formula [Co(2-EtIm)3(OSO3)] (H2O), 2-EtIm = 2-ethylimidazole; was synthesized and characterized through single crystal X-ray crystallography. The crystal system of [Co(C5H8N2)3(OSO3)] (H2O), (1) is monoclinic with the space group of P21/c. In this compound, the Co(II) center is four–coordinate with a slightly distorted tetrahedral coordination sphere (τ4 = 0.93) occupied by nitrogen atoms of the three 2-EIm ligands, an oxygen atom from sulfate group and a water molecule in the asymmetric unit. The Hirshfeld surfaces (HS) and the related 2D-fingerprint plots (FP) gave a detailed interactions that occur within the crystal lattice. The interpretation of FT-IR, Raman and FIR spectra, especially for sulfate group, was performed. The absorption from 5000 cm−1 to 14,000 cm−1 (ν2) with maxima at 7100 cm−1, 8420 cm−1 and 10,010 cm−1 can be most likely attributed to the 4A → B1 + A2 + B2 transitions. The strong absorption band at ca. 17,000 cm−1 (ν3) with three distinctly markered maxima (16,660 cm−1, 17430 cm−1 and 18,670 cm−1) is generated by 4A → B2 + A2 + B1 transitions. Thermal analysis of 1 were studied and the weight losses are displayed given the total decomposition to cobalt oxide. The analysis of magnetic properties of 1 showed that the constituent Co(II) ion reveals qualitatively different anisotropic properties in low and high temperature range. In addition, the molecular docking studies showed the scoring function values of 2-Etim (−6.298 kcalmol−1) and 1 (−9.781kcalmol−1) which depicted the effectiveness of 1 to the target enzyme 6BCZ. Likewise, the bonding analysis shows that many interactions are attributed to 1 (−11.0588 kcalmol−1) than 2-EtIm (−5.6420 kcalmol−1) against 1FWD.