Semiempirical calculations on the dihydrated Zn (II) acetate and monohydrated Cu(II) acetate structures have been carried out. The optimized structures by the PM3 and AM1 methods were compared with crystallographic data in order to analyze the reliability of the data and its use in the calculations of the structures of the compounds obtained from poly (allylamine) with Zn(II) acetate and Cu(II) acetate. These compounds were characterized by means of elemental analysis, magnetic moments, FT-IR and electronic spectroscopy in the d-d region of the spectrum. The PM3 calculations of copper acetate monohydrate and the polychelate do not show differences. The Cu-Cu distance presents a difference of 0.04 A, which is in agreement with the high similarity, the electronic spectra and the magnetic measurements