Document Type : Original Research Article


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

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



The corrosion inhibition properties of naphthalene derivatives, including 4-Amino-naphthalene-1-ol (4ANO), Naphthalene-4-diamine (N4D), 4-Amino-naphthalene-1-carboxylic acid (4ANC), 4-Amino-2H-naphthalene-1-one (4AHN), and 4-Amino-2H-naphthalene-1-thione (4AHT), were investigated on the Fe (111) surface. Computational methods, including density functional theory (DFT), were employed to evaluate various quantum parameters such as Fukui function, binding energy, and electronic properties including energy gap (ΔE), EHOMO, ELUMO, ionization energy (IE), electron affinity (AE), global hardness (η), softness (σ), number of electrons transferred (ΔN), global electrophilicity index (ω), electronegativity (χ), ΔEBack-donation, and electron-donating (ω-) and accepting (ω+) powers. The results revealed significant variations in the corrosion inhibition effectiveness among the studied naphthalene derivatives. 4-Amino-naphthalene-1-ol (4ANO) exhibited strong corrosion inhibition properties, attributed to its favourable interaction with the Fe (111) surface, as indicated by high binding energy and favourable quantum parameters. Naphthalene-4-diamine (N4D) and 4-Amino-naphthalene-1-carboxylic acid (4ANC) also showed promising corrosion inhibition capabilities, although to a lesser extent compared to 4ANO. However, 4-Amino-2H-naphthalene-1-one (4AHN) and 4-Amino-2H-naphthalene-1-thione (4AHT) displayed relatively weaker inhibition effects. Overall, this study provides valuable insights into the corrosion inhibition mechanisms of naphthalene derivatives on Fe (111) surfaces, offering guidance for the design and optimization of corrosion inhibitors for practical applications in metal protection and corrosion control.


Main Subjects


©2024 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:


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


Sami Publishing Company

1]. J. Chen, X. Hu, J. Cui, Shikonin, vitamin K3 and vitamin K5 inhibit multiple glycolytic enzymes in MCF-7 cells, Oncology Letters, 2018, 15, 7423-7432. [Crossref], [Google Scholar], [Publisher]
[2]. H.A. AlMashhadani, K.A. Saleh, 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, 2751-2761. [Crossref], [Google Scholar], [Publisher]
[3]. L. Afandiyeva, V. Abbasov, L. Aliyeva, S. Ahmadbayova, E. Azizbeyli, H.M. El-Lateef Ahmed, 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, 73-79. [Crossref], [Google Scholar], [Publisher]
[4]. H. Jafari, F. Mohsenifar, K. Sayin, Effect of alkyl chain length on adsorption behavior and corrosion inhibition of imidazoline inhibitors, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 2018, 37, 85-103. [Crossref], [Google Scholar], [Publisher]
[5]. S. Elmi, M.M. Foroughi, M. Dehdab, M. Shahidi-Zandi, 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, 185-200. [Crossref], [Google Scholar], [Publisher]
[6]. L.T. Popoola, T.A. Aderibigbe, M.A. Lala, 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, 482-492. [Crossref], [Google Scholar], [Publisher]
[7]. R.M. Kubba, N.M. Al-Joborry, Theoretical study of a new oxazolidine-5-one derivative as a corrosion inhibitor for carbon steel surface, Iraqi Journal of Science, 2021, 1396-1403. [Crossref], [Google Scholar], [Publisher]
[8]. K.A.K. Al-Rudaini, K.A.S. Al-Saadie, Milk thistle leaves aqueous extract as a new corrosion inhibitor for aluminum alloys in alkaline medium, Iraqi Journal of Science, 2021, 363-372. [Crossref], [Google Scholar], [Publisher]
[9]. M.A. Mohammed, R.M. Kubba, 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, 1861-1873. [Crossref], [Google Scholar], [Publisher]
[10]. S. Mammeri, N. Chafai, H. Harkat, R. Kerkour, S. Chafaa, 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, 1607-1619. [Crossref], [Google Scholar], [Publisher]
[11]. T.V. Kumar, J. Makangara, C. Laxmikanth, N.S. Babu, Computational studies for inhibitory action of 2-mercapto-1-methylimidazole tautomers on steel using of density functional theory method (DFT), International Journal of Computational and Theoretical Chemistry, 2016, 4, 1-6. [Crossref], [Google Scholar], [Publisher]
[12]. T. Esan, O. Oyeneyin, A. Olanipekun, N. Ipinloju, 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]
[13]. R.M. Kubba, N.M. Al-Joborry, N.J. Al-lami, 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, 2776-2796. [Crossref], [Google Scholar], [Publisher]
[14]. Z. Yavari, M. Darijani, M. Dehdab, 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, 1957-1967. [Crossref], [Google Scholar], [Publisher]
[15]. N.M. Al-Joborry, R.M. Kubba, 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, 1842-1860. [Crossref], [Google Scholar], [Publisher]
[16]. S. John, J. Joy, M. Prajila, A. Joseph, Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H, 3, 5‐di (methoxy)‐1, 2, 4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H2SO4, Materials and corrosion, 2011, 62, 1031-1041. [Crossref], [Google Scholar], [Publisher]
[17]. M. Belghiti, S. Echihi, A. Dafali, Y. Karzazi, M. Bakasse, H. Elalaoui-Elabdallaoui, L. Olasunkanmi, E. Ebenso, M. Tabyaoui, Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface, Applied surface science, 2019, 491, 707-722. [Crossref], [Google Scholar], [Publisher]
[18]. M.M. Kadhim, L.A.A. Juber, A.S. Al-Janabi, Estimation of the efficiency of corrosion inhibition by Zn-dithiocarbamate complexes: a theoretical study, Iraqi Journal of Science, 2021, 3323-3335. [Crossref], [Google Scholar], [Publisher]
[19]. M. Lu, D. Liu, C. Zhang, F. Sun, DFT calculations and experiments of oxidation resistance research on B, N, and Si multi-doped diamond films, Applied Surface Science, 2023, 612, 155865. [Crossref], [Google Scholar], [Publisher]
[20]. D. Glossman-Mitnik, Computational study of the chemical reactivity properties of the Rhodamine B molecule, Procedia Computer Science, 2013, 18, 816-825. [Crossref], [Google Scholar], [Publisher]
[21]. A. Nahlé, R. Salim, F. El Hajjaji, M. Aouad, M. Messali, E. Ech-Chihbi, B. Hammouti, M. Taleb, Novel triazole derivatives as ecological corrosion inhibitors for mild steel in 1.0 M HCl: experimental & theoretical approach, RSC advances, 2021, 11, 4147-4162. [Crossref], [Google Scholar], [Publisher]
[22]. N.O. Eddy, P.O. Ameh, N.B. Essien, 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, 545-556. [Crossref], [Google Scholar], [Publisher]
[23]. L. Guo, M. Zhu, J. Chang, R. Thomas, R. Zhang, P. Wang, X. Zheng, Y. Lin, R. Marzouki, 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]. H. Lgaz, S. Masroor, M. Chafiq, M. Damej, A. Brahmia, R. Salghi, M. Benmessaoud, I.H. Ali, M.M. Alghamdi, A. Chaouiki, Evaluation of 2-mercaptobenzimidazole derivatives as corrosion inhibitors for mild steel in hydrochloric acid, Metals, 2020, 10, 357. [Crossref], [Google Scholar], [Publisher]
[25]. F. Iorhuna, N.A. Thomas, S.M. Lawal, A Theoretical properties of thiazepine and its derivatives on inhibition of aluminium Al (110) surface, Algerian Journal of Engineering and Technology, 2023, 8, 43-51. [Crossref], [Google Scholar], [Publisher
[26]. G. Kılınççeker, M. Baş, F. Zarifi, K. Sayın, 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, 515-527. [Crossref], [Google Scholar], [Publisher]
[27]. T.A. Nyijime, H.F. Chahul, A. Ayuba, F. Iorhuna, Theoretical investigations on thiadiazole derivatives as corrosion inhibitors on mild steel, Advanced Journal of Chemistry section A, 2023, 6, 141-154. [Crossref], [Google Scholar], [Publisher]  
[28]. N.U. Inbaraj, G.V. Prabhu, Corrosion inhibition properties of paracetamol based benzoxazine on HCS and Al surfaces in 1M HCl, Progress in Organic Coatings, 2018, 115, 27-40. [Crossref], [Google Scholar], [Publisher]
[29]. T.A. Nyijime, H.F. Chahul, P.I. Kutshak, A.M. Ayuba, F. Iorhuna, V. Okai, A. Hudu, Theoretical investigation of aluminum corrosion inhibition using chalcone derivatives, Mediterranean Journal of Chemistry, 2024, 14, 58-68. [Crossref], [Google Scholar], [Publisher]
[30]. K. Chinthapally, B.S. Blagg, B.L. Ashfeld, Syntheses of symmetrical and unsymmetrical lysobisphosphatidic acid derivatives, The Journal of organic chemistry, 2022, 87, 10523-10530. [Crossref], [Google Scholar], [Publisher]
[31]. P. Muthukrishnan, B. Jeyaprabha, P. Prakash, Corrosion inhibition and adsorption behavior of Setaria verticillata leaf extract in 1M sulphuric acid, Journal of materials engineering and performance, 2013, 22, 3792-3800. [Crossref], [Google Scholar], [Publisher]
[32]. A. Adegoke, G. Azeez, A. Lawal, M. Imran, Theoretical studies of 1, 2, 3-triazole and isoxazole-linked pyrazole hybrids as antibacterial agents: An approach of docking and density functional theory, Advanced Journal of Chemistry, Section B, 2021, 3,148. [Crossref], [Publisher]
[33]. A. Thakur, S. Kaya, A.S. Abousalem, S. Sharma, Richika Ganjoo, Humira Assad, Ashish Kumar, Computational and experimental studies on the corrosion inhibition performance of an aerial extract of Cnicus Benedictus weed on the acidic corrosion of mild steel, Process Safety and Environmental Protection, 2022 161, 801-818. [Crossref], [Google Scholar], [Publisher]
[34]. A.B. Adegoke, R.A. Adepoju, A.T.A. Khan, Molecular dynamic (MD) simulation and modeling the bio-molecular structure of human UDP glucose-6-dehydrogenase isoform 1 (hUGDH) related to prostate cancer, Basrah Journal of Science, 2020, 38, 448-466. [Crossref], [Google Scholar]