A critical view of computational chemistry methods in understanding corrosion inhibition of 6-chloro-2- phenylimidazo[1,2-b]pyridazine in 1 M and 5 M HCl

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dc.authoridDAGDAG, Omar/0000-0002-9723-1344
dc.contributor.authorAchnine, N.
dc.contributor.authorDriouch, M.
dc.contributor.authorElhaloui, A.
dc.contributor.authorLakbaibi, Z.
dc.contributor.authorEl Assiri, El H.
dc.contributor.authorKadiri, M.
dc.contributor.authorSfaira, M.
dc.date.accessioned2024-10-26T18:11:30Z
dc.date.available2024-10-26T18:11:30Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe aim of this article is to highlight some of the pitfalls frequently encountered in the literature. Firstly, deductions based on correlations obtained for a few isolated inhibitors. Secondly, the inability of quantum methods to account for the aggressiveness of the environment. Thirdly, distrust in the interpretation of small differences between energy descriptors in terms of correlation between experimental results and quantum calculations. Finally, the use of overly simplistic surface models. This study highlights the limitations of local reactivity descriptors such as EPF and NPF calculated according to NBO and not according to NPA for the isolated molecule 6-chloro-2-phenylimidazo[1,2-b]pyridazine in both its neutral CP-IPZ and protonated CP-IPZH forms. Also, the calculation of NEBD according to QTAIM, then the calculation of GEDT at the level of the transition states of the iron-CP-IPZH complex. The resulting descriptors take no account of the nature or concentration of the corrosive medium (1 M and 5 M HCl). In addition, DM and MC were used to take account of the concentration of the corrosive solution, inhibitor-metal interactions and the dynamic aspect of the adsorption process. It was shown that despite the difference in adsorption energy of CP-IPZH, which follows the trend in terms of the aggressiveness of the medium, does not reflect the low polarization resistance in 5 M HCl, i.e. ten times lower than that in 1 M HCl.
dc.identifier.doi10.17675/2305-6894-2023-12-3-6
dc.identifier.endpage912
dc.identifier.issn2305-6894
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85173936227
dc.identifier.scopusqualityQ2
dc.identifier.startpage888
dc.identifier.urihttps://doi.org/10.17675/2305-6894-2023-12-3-6
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30699
dc.identifier.volume12
dc.identifier.wosWOS:001027876800001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherVserossiiskaya Assotsiatsiya Korrozionistov
dc.relation.ispartofInternational Journal of Corrosion and Scale Inhibition
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectacid corrosion
dc.subject1 M and 5 M HCl
dc.subjectDFT
dc.subjectNBO
dc.subjectQTAIM
dc.subjectNBED
dc.subjectGEDT
dc.subjectMD and MC simulations
dc.titleA critical view of computational chemistry methods in understanding corrosion inhibition of 6-chloro-2- phenylimidazo[1,2-b]pyridazine in 1 M and 5 M HCl
dc.typeArticle

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