Exploring deep insights into the interaction mechanism of a quinazoline derivative with mild steel in HCl: electrochemical, DFT, and molecular dynamic simulation studies

  • Abdelkarim Chaouiki, Hassane Lgaz, Saman Zehra, Rachid Salghi, Ill-Min Chung, Yasmina El Aoufir, K. Subrahmanya Bhat, Ismat H. Ali, Santosh L. Gaonkar, Mohammad I. Khan, Hassan Oudda
  • Journal of Adhesion Science and Technology, February 2019, Taylor & Francis
  • DOI: 10.1080/01694243.2018.1554764

Quinazoline derivative as corrosion inhibitors...

What is it about?

A novel quinazoline derivative, 3-cyclopropyl-3,4-dihydroquinoline-2(1H)-One (CPHQ), was successfully designed and synthesized. Then, its corrosion inhibition behavior on carbon steel (CS) surface in 1.0 M HCl at different temperatures was investigated using chemical, electrochemical and theoretical techniques. The experiments confirmed that the studied inhibitor shows inhibition efficiency as high as 95% even at very low concentration of 5 × 10−3 M. Electrochemical impedance spectroscopy (EIS) studies revealed that increase in CPHQ concentration, resulted in an increase in the polarization resistance with a simultaneous decrease in the double-layer capacitance values. PDP tests were also performed to understand the corrosion behavior of CS as a function of temperature without and with varying concentrations of CPHQ, at temperatures 303, 313, 323, and 333 K. It can be concluded that the corrosion inhibition effect was dependent on the concentration of the inhibitor and the solution temperature. In order to understand the basic insights of the action mode of CPHQ molecules, Density Functional Theory (DFT) method, and Molecular Dynamic (MD) simulations were also employed on the optimized structure of CPHQ.

Why is it important?

These inhibitors are easy to synthesize and offer several options to prepare many more derivatives from using them.


Dr Subrahmanya Bhat K
Manipal Institute Of Technology, Manipal Academy of Higher Education

Corrosion of mild steel takes place in many environments especially during oil filed acidification process. One way to address this problem is by use of organic corrosion inhibitors. Our related publications: (i) H. Lgaz, K. S. Bhat, R. Salghi, Shubhalaxmi, S. Jodeh, M. Algarra, B. Hammouti, A. Essamri, Insights into corrosion inhibition behavior of three chalcone derivatives for mild steel in hydrochloric acid solution, J. Mol. Liq, Vol 238, 71-83, 2017. (ii) H. Lgaz, R. Salghi, K. S. Bhat, A. Chaouiki, Shubhalaxmi, S. Jodeh, Correlated Experimental and Theoretical Study on Inhibition Behavior of Novel Quinoline Derivatives for the Corrosion of Mild Steel in Hydrochloric Acid Solution, J. Mol. Liq., 244, 154-168, 2017. (iii) H. Lgaz, R. Salghi, A. Chaouiki, Shubhalaxmi, S. Jodeh, K. S. Bhat, Pyrazoline derivatives as possible Corrosion Inhibitors for Mild Steel in Acidic Media: A combined Experimental and Theoretical approach, Cogent Engg, 2018, Article id: 1441585 (17 pages). (iv) A. Chaouiki, H. Lgaz, Ill-Min Chung, I. H. Ali, S. L. Gaonkar, K. S. Bhat, R. Salghi, H. Oudda and M. I. Khan, Understanding Corrosion Inhibition of Mild Steel in Acid Medium by new benzonitriles: Insights from Experimental and Computational Studies, J Mol. Liq., 266, 603-616, 2018. (v) A. Chaouiki, H. Lgaz, R. Salghi, M. Chafiq, H. Oudda, Shubhalaxmi, K. S. Bhat, I. Cretescu, I. H. Ali, M. I. Khan, I-M. Chung, Assessing the Impact of Electron-Donating-Substituted Chalcones on Inhibition of Mild Steel Corrosion in HCl Solution: Experimental Results and Molecular level Insights, Coll. Sur. (A): Phy. Eng. Aspects. 588, 124366, 2020.

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The following have contributed to this page: Dr Subrahmanya Bhat K and Dr Santosh L Gaonkar