h-index: 7     i10-index: 6

Document Type : Original Research Article


1 Bayero University, Department of Pure and Industrial Chemistry, Kano, 700241, Nigeria

2 Department of Chemistry, Joseph Saawuan Tarka University, Makurdi, Benue, Nigeria


In this study, the substance was theoretically examined using computational techniques to provide more analysis on the cytarabine inhibition on the aluminum surface. Through DFT and molecular dynamic simulations, the quantum chemical approach was used to study the parameters. Al (110) surface was chosen because of the atoms' close proximity and density on the surface. The local and global reactivity, as well as the Fukui function, were computed to determine the molecule's reactivity. The mechanism of cytarabine is assumed to display physiosorption with aluminum surface based on the predicted adsorption and binding energies (-52.476 and 52.476 Kcal/mol) and the negative value of the EHOMO which is -5.133eV. In conclusion, the molecule is described as an efficient aluminum inhibitor having just a mild inhibition on the studied aluminium surface.


Main Subjects


©2023 The author(s). This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit: http://creativecommons.org/licenses/by/4.0/


Sami Publishing Company remains neutral concerning jurisdictional claims in published maps and institutional affiliations.


Sami Publishing Company

[1] AlMashhadani H.A., Saleh K.A., Electrochemical Deposition of Hydroxyapatite Co-Substituted By Sr/Mg Coating on Ti-6Al-4V ELI Dental Alloy Post-MAO as Anti-Corrosion, Iraqi Journal of Science, 2020, 2751 [Crossref], [Google Scholar], [Publisher]
[2] Iorhuna F., Ayuba A., Nyijime A., Hussain M., Ibrahim M., Comparative Study of Halogen Substituted Isocyanatophosphine as an Adsorptive Inhibitor on Al (110) Crystal Surface, using Density Functional Theory.', Progress in Chemical and Biochemical Research, 2023, 6:211 [Crossref], [Publisher]
[3] Afandiyeva L., Abbasov V., Aliyeva L., Ahmadbayova S., Azizbeyli E., El-Lateef Ahmed H.M., Investigation of organic complexes of imidazolines based on synthetic oxy-and petroleum acids as corrosion inhibitors, Iranian Journal of Chemistry and Chemical Engineering, 2018, 37:73 [Crossref], [Google Scholar], [Publisher]
[4] Jafari H., Mohsenifar F., Sayin K., Effect of alkyl chain length on adsorption behavior and corrosion inhibition of imidazoline inhibitors, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 2018, 37:85 [Crossref], [Google Scholar], [Publisher]
[5] Elmi S., Foroughi M.M., Dehdab M., Shahidi-Zandi M., Computational evaluation of corrosion inhibition of four quinoline derivatives on carbon steel in aqueous phase, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 2019, 38:185 [Crossref], [Google Scholar], [Publisher]
[6] Noorollahy Bastam N., Hafizi-Atabak H.R., Atabaki F., Radvar M., Jahangiri S., Electrochemical Measurements for the Corrosion Inhibition of Mild steel in 0.5 M HCl Using poly (epichlorohydrin) Derivatives, Iranian Journal of Chemistry and Chemical Engineering, 2020, 39:113 [Crossref], [Google Scholar], [Publisher]
[7] Ayuba A.M., Umar U., Modeling vitexin and isovitexin flavones as corrosion inhibitors for aluminium metal, Karbala International Journal of Modern Science, 2021, 7:4 [Crossref], [Google Scholar], [Publisher]
[8] Popoola L.T., Aderibigbe T.A., Lala M.A., Mild Steel Corrosion Inhibition in Hydrochloric Acid Using Cocoa Pod Husk-Ficus exasperata: Extract Preparation Optimization and Characterization, Iranian Journal of Chemistry and Chemical Engineering, 2022, 41:482 [Crossref], [Google Scholar], [Publisher]
[9] Kubba R.M., Al-Joborry N.M., Theoretical study of a new oxazolidine-5-one derivative as a corrosion inhibitor for carbon steel surface, Iraqi Journal of Science, 2021, 1396 [Crossref], [Google Scholar], [Publisher]
[10] Nyijime T., Chahul H., Ayuba A., Iorhuna F., Theoretical investigations on thiadiazole derivatives as corrosion inhibitors on mild steel, Advanced Journal of Chemistry-Section A, 2023, 6:141 [Crossref], [Google Scholar], [Publisher]
[11] Al-Rudaini K.A.K., Al-Saadie K.A.S., Milk Thistle Leaves Aqueous Extract as a New Corrosion Inhibitor for Aluminum Alloys in Alkaline Medium, Iraqi Journal of Science, 2021, 363 [Crossref], [Google Scholar], [Publisher]
[12] Mohammed M.A., Kubba R.M., Experimental Evaluation for the Inhibition of Carbon Steel Corrosion in Salt and Acid Media by New Derivative of Quinolin-2-One, Iraqi Journal of Science, 2020, 1861 [Crossref], [Google Scholar], [Publisher]
[13] Mammeri S., Chafai N., Harkat H., Kerkour R., Chafaa S., Protection of steel against corrosion in acid medium using dihydropyrimidinone derivatives: experimental and DFT study, Iranian Journal of Science and Technology, Transactions A: Science, 2021, 45:1607 [Crossref], [Google Scholar], [Publisher]
[14] Esan T., Oyeneyin O., Olanipekun A., Ipinloju N., Corrosion inhibitive potentials of some amino acid derivatives of 1, 4-naphthoquinone–DFT calculations, Advanced Journal of Chemistry-Section A, 2022, 5:263 [Crossref], [Google Scholar], [Publisher]
[15] Kubba R.M., Al-Joborry, N.M.,Al-Lami, N.J., Theoretical and experimental studies for inhibition potentials of imidazolidine 4-one and oxazolidine 5-one derivatives for the corrosion of carbon steel in Sea Water, Iraqi Journal of Science, 2020, 2776 [Crossref], [Google Scholar], [Publisher]
[16] Yavari Z., Darijani, M.,Dehdab, M., Comparative theoretical and experimental studies on corrosion inhibition of aluminum in acidic media by the antibiotics drugs, Iranian Journal of Science and Technology, Transactions A: Science, 2018, 42:1957 [Crossref], [Google Scholar], [Publisher]
[17] Al-Joborry N.M., Kubba R.M., Theoretical and Experimental Study for Corrosion Inhibition of Carbon Steel in Salty and Acidic Media by A New Derivative of Imidazolidine 4-One, Iraqi Journal of Science, 2020, 1842 [Crossref], [Google Scholar], [Publisher]
[18] Belghiti M.E., Mihit M., Mahsoune A., Elmelouky A., Mghaiouini R., Barhoumi A., Dafali A., Bakasse M., El Mhammedi M.A., Abdennouri M., Studies of Inhibition effect “E & Z’’Configurations of hydrazine Derivatives on Mild Steel Surface in phosphoiric acid. Journal of Materials Research and Technology, 2019, 8:6336 [Crossref], [Google Scholar], [Publisher]
[19] Kadhim M.M., Juber L.A.A., Al-Janabi A.S., Estimation of the Efficiency of Corrosion Inhibition by Zn-Dithiocarbamate Complexes: a Theoretical Study, Iraqi Journal of Science, 2021, 3323 [Crossref], [Google Scholar], [Publisher]
[20] Glossman-Mitnik D., Computational study of the chemical reactivity properties of the Rhodamine B molecule, Procedia Computer Science, 2013, 18:816 [Crossref], [Google Scholar], [Publisher]
[21] Nahlé A., Salim R., El Hajjaji F., Aouad M., Messali M., Ech-Chihbi E., Hammouti B., Taleb M., Novel triazole derivatives as ecological corrosion inhibitors for mild steel in 1.0 M HCl: experimental & theoretical approach, RSC advances, 2021, 11:4147 [Crossref], [Google Scholar], [Publisher]
[22] Eddy N.O., Ameh P.O., Essien N.B., Experimental and computational chemistry studies on the inhibition of aluminium and mild steel in 0.1 M HCl by 3-nitrobenzoic acid, Journal of Taibah University for Science, 2018, 12:545 [Crossref], [Google Scholar], [Publisher]
[23] Guo L., Zhu M., Chang J., Thomas R., Zhang R., Wang P., Zheng X., Lin Y., Marzouki R., Corrosion Inhibition of N80 Steel by Newly Synthesized Imidazoline Based Ionic Liquid in 15% HCl Medium: Experimental and Theoretical Investigations, International Journal of Electrochemical Science, 2021, 16:211139 [Crossref], [Google Scholar], [Publisher]
[24] Lgaz H., Masroor S., Chafiq M., Damej M., Brahmia A., Salghi R., Benmessaoud M., Ali I.H., Alghamdi M.M., Chaouiki A., Evaluation of 2-mercaptobenzimidazole derivatives as corrosion inhibitors for mild steel in hydrochloric acid, Metals, 2020, 10:357 [Crossref], [Google Scholar], [Publisher]
[25] Gibson J.K., Bond Dissociation Energies Reveal the Participation of d Electrons in f-Element Halide Bonding, The Journal of Physical Chemistry A, 2022, 126:272 [Crossref], [Google Scholar], [Publisher]
[26] Kılınççeker G., Baş M., Zarifi F., Sayın K., Experimental and Computational Investigation for (E)-2-hydroxy-5-(2-benzylidene) Aminobenzoic Acid Schiff Base as a Corrosion Inhibitor for Copper in Acidic Media, Iranian Journal of Science and Technology, Transactions A: Science, 2021, 45:515 [Crossref], [Google Scholar], [Publisher]
[27] Iorhuna F., Thomas N.A., Lawal S.M., A Theoretical properties of Thiazepine and its derivatives on inhibition of Aluminium Al (110) surface. Algerian Journal of Engineering and Technology, 2023, 8:43 [Google Scholar], [Publisher]
[28] Oyeneyin O., Obadawo B., Ojo F., Akerele D., Akintemi E., Ejelonu B., Ipinloju N., Experimental and theoretical study on the corrosion inhibitive potentials of schiff base of aniline and salicyaldehyde on mild steel in 0.5 M HCl, Advanced Journal of Chemistry-Section B, 2020, 2020:197 [Crossref], [Google Scholar], [Publisher]
[29] Shehu U., Usman B., Corrosion Inhibition of Iron Using Silicate Base Molecules: A Computational Study, Advanced Journal of Chemistry, Section A, 2023, 6:334 [Crossref], [Publisher]
[30] Al-Amiery A.A., Mohamad A.B., Kadhum A.A.H. Experimental and theoretical study on the corrosion inhibition of mild steel by nonanedioic acid derivative in hydrochloric acid solution. Sci Rep 2022, 12:4705 [Crossref], [Google Scholar], [Publisher]