Quantum Chemical Explanation to the Corrosion Control Capability of Compounds These are Similar to Triazole

Abstract

The relation between the corrosion control capability of triazole compounds and the parameter drawn by a semiempirical molecular orbital method（MOPAC7）was analyzed, and the validity of calculation chemistry was verified. The corrosion inhibitory action of triazole compounds to iron was dependent on the ease of carrying out of the polarization of molecular orbital when an electric charge approaches. As for the corrosion inhibitory action of triazole compounds to the zinc, what is easy to receive d →π* electron was good. From these, suitable use of the quantum chemistry parameter showed that the interaction of a corrosion inhibitor and a metal side could be presumed.