Experimental and Theoretical Study of the 3-Amino-1,2,4-triazole and 2-Aminothiazole Corrosion Inhibitors in Carbon Steel

摘要: The corrosion inhibitor properties of the 3-amino-1,2,4-triazole (ATR) and 2-aminothiazole (ATH) molecule were studied by means polarization curves electrochemical impedance spectroscopy techniques. experimental results indicate that ATH is a bad or dangerous at low concentrations while ATR behaves as an efficient all concentrations. rationalization this behavior was achieved first principles theoretical calculations, all-electron type, performed with Gaussian-98 program, HF, MP2, B3LYP, BLYP levels theory, in concert 6-31G** orbital basis sets. reactivity addressed terms computed frontier molecular orbitals, highest occupied lowest unoccupied orbital, charge distributions, indices, electrostatic potentials (EPs). These parameters moiety has much greater efficiency than ATH, since, for instance EP former displays two maximums on nitrogen centers, favorable coordination metallic latter only one maximum. Analysis modes these molecules iron atoms indicates ATR-Fe, bonded to Fe through ring yielding highly stahle ATR-Fe system. However, ATH-Fe, N atom, because S center experiences repulsive effect metal atom. suggest derivatives based triazole rings are good candidates design high performance inhibitors.