Growth, single crystal investigation, hirshfeld surface analysis, DFT studies, molecular docking, physico-chemical characterization and, in vitro, antioxidant activity of a novel hybrid complex

Abstract

Interaction of the diphosphoric acid (H4P2O7) and organic ligand (3.4-dimethylaniline) with transition metal ions, cobalt (II) chloride leads to the formation of novel stable Co(II)-diphosphate cluster with empirical formula (C8H12N)2[Co(H2P2O7)2(H2O)2].2H2O. The structure of the synthesized material was confirmed by single crystal XRD at 120 ​K. The crystal was plate and crystallized in the triclinic P 1¯ space group with a ​= ​7.5340(4) Å, b ​= ​7.5445(4) Å, c ​= ​13.6896(8) Å, α ​= ​84.215(5)°, β ​= ​76.038(5)°, γ ​= ​74.284(5)°, V ​= ​726.38(7) Å3 and Z ​= ​1. Full-matrix least-squares refinement converged at R ​= ​0.035 and Rw ​= ​0.088 for 3636 independent observed reflections. Indeed, the purity phase was confirmed by the powder X-ray diffraction. A detailed analysis of the intermolecular close interactions and their percentage contribution has been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. In this context, spectroscopic studies were performed to distinguish the different chemical functional groups and their environments in this molecule. To determine the optical properties, the UV–Visible and luminescence behavior were investigated. The magnetic properties have been investigated in the temperature range 2–300 k. The geometry of the hybrid complex was optimized in the gas phase, using density functional theory (B3LYP) with the 6-31+G (d,p) basis sets, it is found that the calculated and the experimental results were in good consistency. Furthermore, the synthesized product was screened for its antioxidant activities. Molecular docking study was additionally carried.