Crystal Structure, Theoretical Analyses and Thermodynamic Properties of a Ni(II) Complex Based on ONO Donor Tridentate Acylhydrazone

A novel complex [Ni(C10H8O5N3)2]and#183;H2Oand#183;(CH3OH) (1) (C10H9O5N3= 2-[(4-nitro- benzoyl)-hydrazone]-propionic acid) has been prepared by reaction of NiCl2 with C10H9O5N3 in mixed solvent of methanol and water. The Ni(II) complex in octahedral geometry was characterized by elemental analysis and X-ray single crystal diffraction. Isothermal titration calorimetry (ITC) was performed to observe the reactions between Ni(II) and C10H9O5N3 in methanol solvents. The results showed that the binding constant (Ka), enthalpy change (ΔH), entropy change (ΔS), and Gibbs free energy change (ΔG) of the system are 5.2and#215;105, -11.82 kJand#183;mol-1, 69.78 Jand#183;mol-1and#183;K-1 and -32.62 kJand#183;mol-1, respectively. In addition, the structure was optimized and frontier molecular orbital (FMO) of (1) were analyzed by B3LYP and HF methods with 6-31g level.