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

• N. Achnine¹, M. Driouch¹, A. Elhaloui¹, Z. Lakbaibi^2,3, El H. El Assiri¹, M. Kadiri¹, M. Sfaira¹, O. Dagdag⁴, A. Berisha⁵, B. El Ibrahimi⁶, S. Kaya⁷, L. Guo⁸ and A. Zarrouk⁹

¹ Laboratory of Engineering, Modelling and Systems Analysis (LIMAS), Faculty of Sciences, Sidi Mohamed Ben Abdellah University, 30000, Fez, Morocco
² Molecular Chemistry, Materials and Environment (LCM2E), Multidisciplinary Faculty Nador, University Mohammed the First, Mohammed V avenue, P.O.Box 524, Oujda 60000, Morocco
³ Laboratory of Analytic and Molecular Chemistry (LCAM , Faculty Polydisciplinary of Safi, Cadi Ayyad University, 46030 Safi, Morocco
⁴ Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg 1710, South Africa
⁵ Department of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000 Prishtina, Kosovo
⁶ Department of Applied Chemistry, Faculty of Applied Sciences, Ibn Zohr University, 86153, Aït Melloul, Morocco
⁷ Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140, Turkey
⁸ School of Material and Chemical Engineering, Tongren University, Tongren, 554300, China
⁹ Laboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University, Av. Ibn Battuta. P.O. Box 1014, Rabat, Morocco

Abstract: The 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.

Keywords: acid corrosion, 1 M and 5 M HCl, DFT, NBO, QTAIM, NBED, GEDT, MD and MC simulations

Int. J. Corros. Scale Inhib., 2023, 12, no. 3, 888-912
doi: 10.17675/2305-6894-2023-12-3-6

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