Quantum Chemical Study of Some Basic Organic Compounds as the Corrosion Inhibitors

Authors : Lana AHMED, Niyazi BULUT, Omer KAYGILI, Rebaz OMER

Pages : 34-42

Doi:10.54565/jphcfum.1263803

View : 48 | Download : 41

Publication Date : 2023-06-21

Article Type : Review Paper

Abstract :The corrosion inhibitor activities of 10 molecules insert ignore into journalissuearticles values(Benzene insert ignore into journalissuearticles values(C1);, Phenol insert ignore into journalissuearticles values(C2);, Toluene insert ignore into journalissuearticles values(C3);, Benzoic acid insert ignore into journalissuearticles values(C4);, Acetophenone insert ignore into journalissuearticles values(C5);, Chlorobenzene insert ignore into journalissuearticles values(C6);, Bromobenzene insert ignore into journalissuearticles values(C7);, Benzaldehyde insert ignore into journalissuearticles values(C8);, Naphthalene insert ignore into journalissuearticles values(C9);, and Anthracene insert ignore into journalissuearticles values(C10); were investigated using quantum mechanical methods. The energy of the highest occupied molecular orbital insert ignore into journalissuearticles values(EHOMO);, the energy of the lowest occupied molecular orbital insert ignore into journalissuearticles values(ELUMO);, the energy bandgap insert ignore into journalissuearticles values(E = ELUMO - EHOMO);, and the dipole moment insert ignore into journalissuearticles values(μ); were all estimated in this study. The parameters mentioned can provide information about the corrosion efficiency of organic compounds. In addition, the density functional theory insert ignore into journalissuearticles values(DFT); was used to determine the geometry of the molecules as well as the electronic properties of the compounds. Physical parameters such as chemical hardness insert ignore into journalissuearticles values(ɳ);, softness insert ignore into journalissuearticles values(σ);, and electronegativity insert ignore into journalissuearticles values(χ); were determined using B3LYP/6-31G insert ignore into journalissuearticles values(d, p);. As well as the quantum chemistry properties like the fraction of electrons transported insert ignore into journalissuearticles values(ΔN); between the iron surface and the titled compounds have been calculated. This research also aimed to find which variables have a significant linear relationship with inhibitory performance. According to the results, the behavior of organic-based corrosion inhibitors is related to the effectiveness of good corrosion inhibitors and the quantum chemical parameters measured during this process. As a result, corrosion inhibitor behavior can be predicted without the need for an experiment.
Keywords : Basic Organic Compounds, DFT, Energy Bandgap, EMP, Corrosion Inhibitors