Computational Investigation of Anticorrosion Properties in Ethyl 4-[(E)-(2-Hydroxy-4-Methoxyphenyl) Methyleneamino] Benzoate and Its Pyrrole Substituted Variant on mild steel

Computational Investigation of Anticorrosion Properties in Ethyl 4-[(E)-(2-Hydroxy-4-Methoxyphenyl) Methyleneamino] Benzoate and Its Pyrrole Substituted Variant on mild steel | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Computational Investigation of Anticorrosion Properties in Ethyl 4-[(E)-(2-Hydroxy-4-Methoxyphenyl) Methyleneamino] Benzoate and Its Pyrrole Substituted Variant on mild steel Dinyuy Emmanuel Kiven, Nyiang Kennet Nkungli, Stanley Numbonui Tasheh, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6757056/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 18 Nov, 2025 Read the published version in Scientific Reports → Version 1 posted 10 You are reading this latest preprint version Abstract Corrosion of mild steel in acidic environments, particularly hydrochloric acid, presents major challenges in industrial applications, resulting in significant economic losses. This study investigates the corrosion inhibition potential of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate (EMAB), a Schiff base, and its pyrrole derivative in HCl solutions. Using Density Functional Theory (DFT), Monte Carlo (MC), and Molecular Dynamics (MD) simulations, we assess their adsorption behavior, inhibition efficiency, and mechanistic pathways. Quantum chemical calculations at the B3LYP/6-311 + + G** and CAM-B3LYP-D3/Def2TZVP levels reveal that both inhibitors adopt planar geometries favorable for adsorption on metal surfaces. Proton affinity analysis indicates their ability to bind protons in acidic media, potentially mitigating corrosion. MD simulations employing the COMPASS forcefield show stronger adsorption of EMAB onto the Fe(110) surface, characterized by a shorter adsorption distance (~ 1.1 Å) compared to the pyrrole derivative (~ 1.4 Å). Radial distribution function (g(r)) analysis further supports this, with EMAB exhibiting a higher interaction peak (g(r) = 489.56). MC simulations confirm EMAB’s stronger adsorption through a highly negative adsorption energy (-312.78 kcal/mol), suggestive of a chemisorption mechanism. Global reactivity descriptors and Fukui function analyses identify key nucleophilic centers in both molecules that contribute to their inhibition efficiency. Overall, EMAB demonstrates superior anticorrosion performance and eco-friendly characteristics, making it a promising candidate for sustainable corrosion protection of mild steel in industrial settings. Earth and environmental sciences/Environmental sciences Physical sciences/Chemistry Anticorrosion EMAB DFT Molecular Dynamics Mild Steel Full Text Additional Declarations No competing interests reported. Supplementary Files TableS1XYZcoordinatesofoptmizedstructuesofEMABanditspyrrolederivative.docx TableS2RDFforEMABanditspyrrolederivative.docx Cite Share Download PDF Status: Published Journal Publication published 18 Nov, 2025 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 27 Jun, 2025 Reviews received at journal 25 Jun, 2025 Reviews received at journal 23 Jun, 2025 Reviewers agreed at journal 10 Jun, 2025 Reviewers agreed at journal 10 Jun, 2025 Reviewers invited by journal 10 Jun, 2025 Editor assigned by journal 10 Jun, 2025 Editor invited by journal 06 Jun, 2025 Submission checks completed at journal 05 Jun, 2025 First submitted to journal 27 May, 2025 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-6757056","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":469369882,"identity":"cc7d4fdc-af1d-4cb8-8064-61bbdba9df0f","order_by":0,"name":"Dinyuy Emmanuel 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DFT, Molecular Dynamics, Mild Steel","lastPublishedDoi":"10.21203/rs.3.rs-6757056/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6757056/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eCorrosion of mild steel in acidic environments, particularly hydrochloric acid, presents major challenges in industrial applications, resulting in significant economic losses. This study investigates the corrosion inhibition potential of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate (EMAB), a Schiff base, and its pyrrole derivative in HCl solutions. Using Density Functional Theory (DFT), Monte Carlo (MC), and Molecular Dynamics (MD) simulations, we assess their adsorption behavior, inhibition efficiency, and mechanistic pathways. Quantum chemical calculations at the B3LYP/6-311\u0026thinsp;+\u0026thinsp;+\u0026thinsp;G** and CAM-B3LYP-D3/Def2TZVP levels reveal that both inhibitors adopt planar geometries favorable for adsorption on metal surfaces. Proton affinity analysis indicates their ability to bind protons in acidic media, potentially mitigating corrosion. MD simulations employing the COMPASS forcefield show stronger adsorption of EMAB onto the Fe(110) surface, characterized by a shorter adsorption distance (~\u0026thinsp;1.1 \u0026Aring;) compared to the pyrrole derivative (~\u0026thinsp;1.4 \u0026Aring;). Radial distribution function (g(r)) analysis further supports this, with EMAB exhibiting a higher interaction peak (g(r)\u0026thinsp;=\u0026thinsp;489.56). MC simulations confirm EMAB\u0026rsquo;s stronger adsorption through a highly negative adsorption energy (-312.78 kcal/mol), suggestive of a chemisorption mechanism. Global reactivity descriptors and Fukui function analyses identify key nucleophilic centers in both molecules that contribute to their inhibition efficiency. Overall, EMAB demonstrates superior anticorrosion performance and eco-friendly characteristics, making it a promising candidate for sustainable corrosion protection of mild steel in industrial settings.\u003c/p\u003e","manuscriptTitle":"Computational Investigation of Anticorrosion Properties in Ethyl 4-[(E)-(2-Hydroxy-4-Methoxyphenyl) Methyleneamino] Benzoate and Its Pyrrole Substituted Variant on mild steel","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-06-11 18:40:28","doi":"10.21203/rs.3.rs-6757056/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-06-27T06:19:46+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-06-25T13:22:52+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-06-23T09:25:17+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"179027471476440531062655622267204465734","date":"2025-06-10T05:03:45+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"71811064404734262849578773112208896154","date":"2025-06-10T04:42:02+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-06-10T04:31:00+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-06-10T04:16:55+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2025-06-06T21:19:48+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-06-05T12:04:08+00:00","index":"","fulltext":""},{"type":"submitted","content":"Scientific Reports","date":"2025-05-27T08:09:52+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"4463d8a6-4cc4-4b4d-975b-a083137006c0","owner":[],"postedDate":"June 11th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[{"id":49906132,"name":"Earth and environmental sciences/Environmental sciences"},{"id":49906133,"name":"Physical sciences/Chemistry"}],"tags":[],"updatedAt":"2025-11-24T16:08:02+00:00","versionOfRecord":{"articleIdentity":"rs-6757056","link":"https://doi.org/10.1038/s41598-025-17836-y","journal":{"identity":"scientific-reports","isVorOnly":false,"title":"Scientific Reports"},"publishedOn":"2025-11-18 15:57:41","publishedOnDateReadable":"November 18th, 2025"},"versionCreatedAt":"2025-06-11 18:40:28","video":"","vorDoi":"10.1038/s41598-025-17836-y","vorDoiUrl":"https://doi.org/10.1038/s41598-025-17836-y","workflowStages":[]},"version":"v1","identity":"rs-6757056","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-6757056","identity":"rs-6757056","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}