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Quantum chemical quantities, enthalpy of formation(), HOMO and LUMO energy, and dipole moment() were acquired by AM1, PM3, and ZINDO/1 methods for polyamines and imidazole derivatives. The investigation of the inhibitory activity on some Ni(II) complexes with polyamines and imidazole derivatives is performed by ZINDO/1 calculations. It was found that experimental inhibitory activity(IA) appeared when the value of net charge and enthalpy of formation were over 0.03 and -300 eV, respectively for Ni(II) complexes. These results showed that the Ni(II) complexes have exception on the following very unstable compounds: square pyramidal [Ni(dpt)(tn)])](dpt=3,3'-diaminodipropylamine)(tn=1,3-diaminopropane) and distorted tetrahedral [Ni(N-PropIm))(NCS))](N-PropIm=N-Propylimidazole).

Molecular Orbital Interpretation on the Inhibitory Effect of the Ni(Ⅱ) Complexes with Polyamines and Imidazole Derivatives