Additional Halogen Group (F, Cl, and Br) to 2-Phenyl-imidazole[1,2α]pyridine on Corrosion Inhibition Properties: A Computational Study

2nd Annual Applied Science and Engineering Conference

工业技术;自然科学

Sundari, C.D.D.^1 ; Setiadji, S.^2 ; Ramdhani, M.A.^3 ; Ivansyah, A.L.^2,4 ; Widhiasari, N.I.T.^2

Department of Chemistry Education, UIN Sunan Gunung Djati Bandung, Indonesia^1

Department of Chemistry, UIN Sunan Gunung Djati Bandung, Indonesia^2

Department of Informatics, UIN Sunan Gunung Djati Bandung, Indonesia^3

Department of Chemistry, Institut Teknologi Bandung (ITB), Indonesia^4

关键词: Calculation results;    Computational studies;    Corrosion inhibition;    HOMO energy levels;    Metals and alloys;    Mulliken charges;    Planar structure;    Restricted Hartree-fock;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/288/1/012033/pdf
DOI  :  10.1088/1757-899X/288/1/012033

来源: IOP

【 摘 要 】

Imidazole compound and its derivatives have good corrosion inhibition properties towards metals and alloys. One of its derivative, 2-Phenyl-imidazole[1,2α]pyridine, has a good potential as corrosion inhibitor considering its structure. In this paper, computational studies on 2-phenylimidazole[1,2α]pyridine and the effect of halogen group (F, Cl, and Br) on its corrosion inhibition properties has been performed. The calculations were carried out using Restricted Hartree-Fock (RHF) method with 6-31+G(d,p) basis set in gas phase. Structural optimization shows that all compounds studied in this paper have planar structure. Negative Mulliken charge possessed by nitrogen, halogen, and several carbon atoms indicates the possible sites of adsorption toward metal surface. Calculation results predict that 2-(4-bromophenyl) imidazole[1,2α] pyridine will be a better corrosion inhibitor from the value of electronic properties compared to the rest of the compounds. This compound has highest HOMO energy level and dipole moment, and also has lowest energy gap, LUMO energy, and global hardness. This results was mainly caused by the larger atomic size of bromine atom and the larger difference of electronegativity value between nitrogen atom and bromine atom compared to chlorine and fluorine atoms. The larger difference in electronegativity will results in larger polarity and the larger atomic size will results in lower global hardness.