Quantum-chemical and statistical study of the mechanism of action of organic compounds as corrosion inhibitors

The article shows and analyses the possible links calculated by WinGAMESS quantum chemical descriptors of molecules and the corrosion rate of steel St3, expressed as a percentage of the protective effect in electrochemical corrosion in water-salt environment, simulating sea water with the additive and without additive n-octane), which depends, in particular, on properties of molecules, which adsorbed on the metal surface. Quantum-chemical descriptors of the electronic structure of the molecule was calculated using a hybrid density functional DFT/B3-LYP.