The metalization of iron powders was studied by autocatalytic copper plating based on copper methane sulphonic acid and new activation process uses TiB₂ and chloroplatinic acid. The deposition of copper particles on iron powders was confirmed by X-ray diffraction (XRD) and scanning electron microscope (SEM) studies. Diallyl thiourea and 2-mercapto benzotriazole were found as stabilizers in autocatalytic bath to obtain copper coatings on iron powders. The stabilization effects of thio compounds were screened by weight gain, anodic, cathodic polarization, and impedance methods. The influence of adsorption of the stabilizers on iron powder was established by quantum mechanical indices like E_HOMO, E_LUMO, energy gap (ΔE), and dipole moment (µ).