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The reaction of cadmium(II) chloride hydrate or cadmium(II) nitrate tetrahydrate with 4-fluorobisaroylhydazone ligand (L) in an organic solvent under ambient conditions, produced two different mononuclear cadmium(II) complexes: [Cd^II(L)₂Cl₂] (1) and [Cd^II(L)₂(NO₃)₂] (2) respectively, with different coordination modes and geometrical shapes. A neutral six-coordinate complex with octahedral geometry was obtained for 1, while, a neutral eight-coordinate complex with distorted dodecahedral geometry was confirmed for 2. The geometry optimization and other function analyses were performed using the density functional theory (DFT). In addition, molecular electrostatic potential (MEP) and Hirshfeld surface analyzes were carried out to examine the reactive regions of the crystals. The most suitable conformation bond between our compounds (L, 1, and 2) and the urease or α-glucosidase enzymes has been examined …