The use of quantum mechanics calculations for the study of corrosion inhibitors

The Corrosion Inhibition of Mild Steel in Sulphuric Acid Solution by Adsorption of African Perquetina Leaves Extract

“…This assumption could be further confirmed by the FTIR results obtained by [23]. Inhibitor adsorption abilities are due to their molecular properties for different kinds of organic compounds present which contribute to high inhibition efficiency [24][25][26].…”

Inhibition of copper corrosion in aerated hydrochloric acid solution by heterocyclic compounds containing a mercapto group

“…Such an approach would include elucidation of the interaction by molecular orbital (MO) calculations of the relevant parameters. Some studies on the inhibitors from the quantum chemistry have been reported [20,21]. Many semi-empirical calculation methods for determining various quantum chemistry properties of organic corrosion inhibitors have been proposed: HMO [22], CNDO [23], MNDO [24], and PPP [25].…”

Experimental and Theoretical Studies for Schiff base as best Corrosion inhibitor

“…Then again, the LUMO orbital could accepts electrons from the mild steel utilizing anti-bonding orbital form feedback bonds [14]. A high estimation value of the E HOMO shows the inclination of an atom to give electrons to a fitting acceptor particle with unfilled orbitals, while the E LUMO describes the capability of particle toward nucleophilic attacks [15]. Low estimation value of energy-gap suggests that the energy to expel an electron from the orbitals could be minimizing, relating to enhanced inhibition efficiencies [16].…”