Home Physical Sciences Anticorrosion studies of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one: approach from experimental, DFT studies, and MD simulation
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Anticorrosion studies of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one: approach from experimental, DFT studies, and MD simulation

  • Arifa B. Farzana , Mashood F. M. Ahamed , Ambika Sundaravadivelu , Terkumbur E. Gber EMAIL logo , Samuel E. Odey , Michael O. Odey , Aniekan E. Owen and Hitler Louis EMAIL logo
Published/Copyright: December 6, 2023
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 238 Issue 2

Abstract

The effectiveness of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one as a corrosion inhibitor for mild steel in acidic conditions was investigated herein through the experimental and theoretical approach. Experimental results demonstrated that this compound acts as a reliable corrosion inhibitor (η %) for mild steel in acidic environments, with its inhibition efficiency increasing as the inhibitor concentration rises. Adsorption behavior on the mild steel surface followed Langmuir and Temkin adsorption isotherms. Electrochemical polarization tests indicated that the compound exhibited a mixed corrosion type, and impedance spectroscopy revealed an increase in charge transfer resistance with higher inhibitor concentrations. Examination of the mild steel surface using SEM and Atomic Force Microscopy (AFM) confirmed the formation of a protective film. Wettability characteristics were assessed using the contact angle method. Frontier molecular orbital analysis revealed the HOMO and LUMO values for both the neutral and protonated forms of the compound. At 289 °C, the interaction energy for adsorption was found to be approximately −146.3006 kJ/mol for the neutral system and −135.8122 kJ/mol for the protonated system, while at 318 °C, the corresponding values were −140.6106 kJ/mol and −147.6022 kJ/mol. These findings collectively suggest the potential industrial utility of the investigated inhibitor as an effective corrosion inhibitor.

Keywords: corrosion; inhibitor; DFT; molecular dynamic; 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one
Corresponding author: Terkumbur E. Gber, Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria and Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria, E-mail: ; and Hitler Louis, Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; and Department of Research Analytics, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences Saveetha University, Chennai, India, E-mail:

Acknowledgments

The authors would like to acknowledge the center for high performance computing (CHPC), at the University of Johannesburg, South Africa for providing computational resources for this research project.

  1. Research ethics: Not applicable.

  2. Author contributions: Arifa B. Farzana: Project conceptualization, design, and supervision Mashood F. M. Ahamed and Ambika Sundaravadivelu: Writing, results extraction, analysis, and manuscript first draft. Writing editing and proofreading Terkumbur E. Gber: and Samuel E. Odey: Manuscript revision, review, and proofreading and Michael O. Odey and Aniekan E. Owen: Resources, review, and editing Hitler Louis: Validation, methodology, and investigation.

  3. Competing interests: All authors declare zero financial or inter-personal conflict of interest that could have influenced the research work or results reported in this research paper.

  4. Research funding: This research did not receive founding from either government or non governmental organization.

  5. Data availability: All data are contained within the manuscript and manuscript supporting information.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/zpch-2023-0360).

Received: 2023-09-15
Accepted: 2023-11-13
Published Online: 2023-12-06
Published in Print: 2024-02-26

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/zpch-2023-0360
Keywords for this article
corrosion; inhibitor; DFT; molecular dynamic; 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one

Articles in the same Issue

  1. Frontmatter
  2. Original Papers
  3. Hydrothermal implementation with Zirconia: synthesis, characterization and investigation of biocidal activity of Ag/ZrO2 nanocomposites
  4. Quantum mechanical investigation of the mechanism of Ni(0)-catalyzed cycloaddition reaction of 2-cyclobutanone with alkyne
  5. Effect of reducing agents on structural, morphological, optical and electrochemical properties of Mn2O3 nanoparticles by co-precipitation method
  6. New Pd(II) complexes containing hydrazinyl oxazolyl coumarin derivatives: synthesis, spectral characterization and anti-cancer studies
  7. A baseline study of temporal and spatial variations of physico-chemical variables in Vellar estuary Parangipettai southeast of India
  8. Bicomponent polymorphs of salicylic acid, their antibacterial potentials, intermolecular interactions, DFT and docking studies
  9. Anticorrosion studies of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one: approach from experimental, DFT studies, and MD simulation
  10. Synergistic mixture of Capsicum annuum fruit extract/KI as an efficient inhibitor for the corrosion of P110 steel in 15 % HCl solution under hydrodynamic condition
  11. Molecular structure, spectroscopy, molecular docking, and molecular dynamic studies of tetrahydroneoprzewaquinone as potent cervical cancer agent
  12. Exploring non-covalent interactions between caffeine and ascorbic acid: their significance in the physical chemistry of drug efficacy
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