Abstract: Based on density functional theory and electronegativity equalization principle,the parameters of atoms and bonds in the model were determined by applying an atom-bond electronegativity equalization model and using a separated program,and through linear regression and least-squares optimization.By employing these parameters,the charge distributions of iron(Ⅱ) complexes were calculated.The results of calculation may be well relevant to those of ab initio method.

Key words: Atom-bond electronegativity equalization model(ABEEM), Iron(Ⅱ) complex, Charge distribution