Bis(dimethylpyrazolyl)-aniline- s -triazine derivatives as efficient corrosion inhibitors for C-steel and computational studies

Bis(dimethylpyrazolyl)-aniline- s -triazine derivatives as efficient corrosion inhibitors for C-steel and computational studies

4,6-Bis(3,5-dimethyl- -pyrazol-1-yl)- -phenyl-1,3,5-triazin-2-amine ( ), -(4-bromophenyl)-4,6-bis(3,5-dimethyl- -pyrazol-1-yl)-1,3,5-triazin-2-amine ( ) and 4,6-bis(3,5-dimethyl- -pyrazol-1-yl)- -(4-methoxyphenyl)-1,3,5-triazin-2-amine ( ) were synthesized and characterized. Their corrosion inhibiti...

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Published in:Royal Society open science Vol. 11; no. 5; pp. 231229 - 31
Main Authors: Hammud, Hassan H, Sheikh, Nadeem S, Shawish, Ihab, Bukhamsin, Hawra A, Al-Hudairi, Dolayl E, Wee, Angelina L X, Hamid, Malai Haniti S A, Maache, Sarah A, Al-Rasheed, Hessa H, Barakat, Assem, El-Faham, Ayman, Abd El-Lateef, Hany M
Format: Journal Article
Language:English
Published: England The Royal Society Publishing 01-05-2024
The Royal Society
Subjects:
1,3,5-triazines
Adsorption
Aniline
anti-corrosion
C-steel
Carbon steel
Carbon steels
Chemical interactions
Chemistry
Computer applications
Corrosion
Corrosion inhibitors
Corrosion mechanisms
Density functional theory
density functional theory calculations
Efficiency
electrochemical studies
Electrochemistry
Electrodes
Free energy
Inhibition
Inhibitors
Iron alloys
Monte Carlo simulation
Pyrazole
Pyrazoles
Steel
Sulfuric acid
Triazine
anti-corrosion
density functional theory calculations
1,3,5-triazines
electrochemical studies
Monte Carlo simulation
C-steel
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Summary:4,6-Bis(3,5-dimethyl- -pyrazol-1-yl)- -phenyl-1,3,5-triazin-2-amine ( ), -(4-bromophenyl)-4,6-bis(3,5-dimethyl- -pyrazol-1-yl)-1,3,5-triazin-2-amine ( ) and 4,6-bis(3,5-dimethyl- -pyrazol-1-yl)- -(4-methoxyphenyl)-1,3,5-triazin-2-amine ( ) were synthesized and characterized. Their corrosion inhibition of carbon C-steel in 0.25 M H SO was studied by electrochemical impedance. The inhibition efficiency (IE%) of triazine was superior due to the cumulative inhibition of triazine core structure and pyrazole motif. Potentiodynamic polarizations suggested that -triazine derivatives behave as mixed type inhibitors. The IE% values were 96.5% and 93.4% at 120 ppm for inhibitor and bearing -Br and -OCH groups on aniline, respectively. While without an electron donating group showed only 79.0% inhibition at 175 ppm. The adsorption of triazine derivatives followed Langmuir and Frumkin models. The values of adsorption equilibrium constant ° and free energy change Δ ° revealed that adsorption of inhibitor onto steel surface was favoured. A corrosion inhibition mechanism was proposed suggesting the presence of physical and chemical interactions. Density functional theory computational investigation corroborated nicely with the experimental results. Monte Carlo simulation revealed that the energy associated with the metal/adsorbate arrangement d /d , for both forms of and with electron donating groups (-439.73 and -436.62 kcal mol ) is higher than that of molecule (-428.73 kcal mol ). This aligned with experimental inhibition efficiency results.
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This article has been edited by the Royal Society of Chemistry, including the commissioning, peer review process and editorial aspects up to the point of acceptance.
Electronic supplementary material is available online at https://doi.org/10.6084/m9.figshare.c.7158514.
ISSN:2054-5703
2054-5703
DOI:10.1098/rsos.231229