N4O2-Donor Macrocyclic Schiff Base Ni(II) Complex: Synthesis, Crystal Structure, DFT Study and Urease Inhibition Study

A Ni(II) complex, [Ni(C40H44N4O8)]Cl-2 center dot 4CH(3)OH, with a 28.membered macrocyclic Schiff base ligand of an N4O2 donor set has been prepared by the [2+2] reaction of 1,2-bis(2-methoxy-6-formylphenoxy)ethane with ethylene. diamine in a 1:1 stoichiometric ratio in the presence of Ni(II) ion employing the template strategy. The complex was characterized by elemental analysis, infrared spectroscopy, powder X-ray diffraction, single-crystal X. ray diffrac. tion, and density functional theory quantification calculations. The structural analysis demonstrates that Ni(II) ion is six-coordinate by four N atoms from C=N groups, two O atoms from ether groups, forming a distorted octahedral geometry. Urease inhibitory activity and molecular docking simulation studies show that the Ni(II) complex proved to be a good candidate for the inhibition of jack bean urease. CCDC: 1052326.