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Theoretical investigation of the performance of benzimidazole derivatives as mild steel organic corrosion inhibitors in acidic environments
- Source :
- IOP Conference Series: Earth and Environmental Science. 1178:012010
- Publication Year :
- 2023
- Publisher :
- IOP Publishing, 2023.
-
Abstract
- The efficiency of various benzimidazole derivatives as mild steel corrosion inhibitors in HCl and H2SO4 medium was evaluated using quantum chemical methods. The AM1 semi-empirical method and Density Functional Theory (DFT) at the B3LYP/6-31G* level were used. The orbital energies (EHOMO and ELUMO), Separation Energy (ELUMO-EHOMO), Dipole moment (µ), Log P, Polarizability, molecular volume, molecular weight, Hardness (η) and Softness (S) are the computed quantum chemical characteristics linked to inhibitory efficiency. There was a strong link between quantum chemical parameters and experimental inhibition efficiency. The findings revealed that the Inhibition Efficiency was linked to a number of quantum chemical factors. The 2-mercaptobenzimidazole derivative had a higher Inhibition Efficiency (IE) than the other benzimidazole derivatives, according to the results.
- Subjects :
- General Medicine
General Chemistry
Subjects
Details
- ISSN :
- 17551315 and 17551307
- Volume :
- 1178
- Database :
- OpenAIRE
- Journal :
- IOP Conference Series: Earth and Environmental Science
- Accession number :
- edsair.doi...........f90ed85c74a28b268c0932a96753eef5