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Ab Initio Study on Electronic Structure of Some Imidazole Derivatives and Its Correlation with Corrosion Inhibition Properties
Sundari C.D.D.a, Setiadji S.a, Nuryadin B.W.a, Syafia R.a, Huda A.F.a, Ivansyah A.L.b
a Department of Chemistry Education, UIN Sunan Gunung Djati Bandung, Bandung, West Java, 40614, Indonesia
b Master Program in Computational Science, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, West-Java, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© Published under licence by IOP Publishing Ltd.Imidazole and some of its derivatives have been known as a good candidate for corrosion inhibition application. In this study, ab initio calculation was carried out for several imidazole derivatives i.e. 2-phenylimidazole[1,2-α]pyridine, 6-methyl-2-phenylimidazole[1,2-α]pyridine, 6-methyl-2-(4-metoxyplenylimidazole)[1,2-α]pyridine, and 6-methyl-2-(4-chlorophenylimidazole)[1,2α]pyridine, in order to investigate their electronic properties as well as its correlation with their corrosion inhibition properties. Calculations were performed using Firefly software package with RHF method and 6-31G(d,p) basis set. Based on calculation results and analysis, it was found that 6-methyl-2-(4-metoxyphenylimidazole) [1,2α]pyridine compound has better potential as corrosion inhibitor than the rest of the compounds due to its small HOMO-LUMO energy gap, low ionization potential, low electron affinity, low electronegativity, and low global hardness i.e. 10.184 eV, 7.199 eV, -2.985 eV, 2.107 eV and 5.092 eV respectively. This compound also has the highest global softness (0.098 eV), while the greatest value of the dipole moment was owned by 6-methyl-2-(4-chlorophenylimidazole)[1,2α]pyridine with value of 6.125 Debye due to the existence of Cl atom that has larger polarity than the other substituents.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Ab initio calculations,Ab initio study,Basis sets,Calculation results,Cl atoms,Corrosion inhibition,HOMO-LUMO energy gap,Imidazole derivatives[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1088/1742-6596/1090/1/012054[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]