A quantum chemistry calculation study on the inhibition efficiency of the para-chlorobenzene nitriles on carbon steel in hydrochloric acid

The inhibition mechanism and the relationship between the inhibition efficiency of para-chlorobenzene nitriles on carbon steel in hydrochloric acid, and their molecular structure, were studied by microscopy and quantum chemistry calculations. The inhibition of carbon steel was achieved by chemisorption of the para-chlorobenzene nitriles onto the surface of the carbon steel. The greater was the σN (absolute value) and the less the ELUMO value, the greater was the inhibition efficiency.