Calculation of Quantum Chemical Values of Corrosion Inhibitors Molecules by Heterocyclic Compounds

Abstract

Theoretical concepts of inhibition mechanism in metal corrosion and forecasting of protective properties of substances are connected with experimental (electrochemical, adsorption, mechano-chemical) research. Inhibition mechanism may be fully demonstrated by comparing experimental research data with results of calculating quantum-chemical values of the proposed corrosion inhibitors molecules. The latter therewith enable to detect those physico-chemical characteristics that directly demonstrate protective properties of the inhibitor. Molecular moment, number of atoms in molecule and number of electrons in outer molecular orbitals are found to have maximum affect on the protection level. Application of petrochemical products including semi-finished products and petrochemical wastes for making new highly efficient and relatively inexpensive corrosion inhibitors is shown to be promising. Calculation results of quantum chemical values of corrosion inhibitors molecules by heterocyclic compounds may be used in learning corrosion inhibition mechanism by the compounds studied.