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

Highlights: • The structure of a novel Co(II) diphosphate is reported and the molecular geometry, vibrational wavenumbers, HOMO-LUMO energies and molecular electrostatic potential were investigated using DFT/B3LYP method • Hirshfeld surfaces and 2D fingerprint plots were performed to confirm intermolecular interactions in the crystal • Optical absorption, luminescence and magnetic measurements were reported • The antioxidant properties of this novel compound were tested by using ABTS and FIC assays • Molecular docking validates the inhibitory activity of the newly synthesized compound 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 120K. The crystal was plate and crystallized in the triclinic P $\overline{1}$ 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) ų 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.