ISSN 2305-6894

Theoretical and experimental studies of copper(II) and nickel(II) complexes derived from the ligand N-benzyl benzimidazole as corrosion inhibitors in ionic and bacterial media

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1 Chemistry Department, College of Science for Women, University of Baghdad, 34004, Baghdad, Iraq
2 Anesthesia Department, Health & Medical technical colleges, Al-ayen university, Al Nasiriya, 64001, Iraq
3 University of Kufa, College of science, Department of chemistry, 54001 Najaf, Kufa Street, Iraq
4 College of dentistry, Islamic University, 54001 Najaf, Kufa Street, Iraq
5 Department of Medical Laboratory Techniques, Dijlah University College, Baghdad, 10021, Iraq
6 Department of Production, College of Agriculture, Wasit University, Kut, Wasit, 52001, Iraq
7 Medical Laboratories Techniques Department, Al-Mustaqbal University College, Babylon, Hilla, 51001, Iraq

Abstract: The current study discusses the possibility of using dinitrobis(N-benzyl benzimidazole) copper(II) (Alpha-Cu and Beta-Cu) and dichlorobis(N-benzyl benzimidazole) nickel(II) (Ni) complexes as corrosion inhibitors using Density Function Theory (DFT). The research proposed using the above-mentioned complexes to inhibit the corrosion induced by aggressive ions and/or Acidithiobacillus ferrooxidans bacteria (A. ferrooxidans). Total Electron Density (TED) and Mulliken charges were calculated to determine the adsorption active sites on the studied molecules. HOMO, LUMO, dipole moment, energy gap, and other characteristics were also employed to compare the efficiency of the proposed inhibitors by Gaussian 09 program. Docking calculations were utilized to assess the inhibition of A. ferrooxidans based on binding energy (Eb). DFT results indicated that both complexes have good inhibition efficiency according to the studied parameters and adsorption properties in both media. Further, an experimental part was included to supplement the theoretical one, using the polarization method at 10 ppm and 35°C. The order of efficiency was Alpha-Cu>Beta-Cu>Ni according to the theoretical and experimental parts.

Keywords: DFT, benzimidazole, adsorption, corrosion, docking

Int. J. Corros. Scale Inhib., , 11, no. 2, 633-646
doi: 10.17675/2305-6894-2022-11-2-12

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