Development of New Pyrimidine Derivative Inhibitor for Mild Steel Corrosion in Acid Medium

Benhiba, F.; Hsissou, Rachid; Abderrahim, Karima; Serrar, H.; Rouifi, Z.; Boukhris, Saı̈d; Kaichouh, G.; Bellaouchou, A.; Guenbour, A.; Oudda, H.; Warad, Ismail; Zarrouk, A.

doi:10.1007/s40735-022-00637-5

Cited by 22 publications

(6 citation statements)

References 59 publications

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“…The Fukui function analysis was utilized to estimate the nucleophilic ( f k + ) and electrophilic ( f k – ) assaults caused by the two forms’ most active centers in order to better understand how the L4, L6, L4H + , and L6H + adsorb onto the CS ( Figures 11 and 12 ). 72 …”

Section: Resultsmentioning

confidence: 99%

“…The Fukui function analysis was utilized to estimate the nucleophilic (f k + ) and electrophilic (f k − ) assaults caused by the two forms' most active centers in order to better understand how the L4, L6, L4H + , and L6H + adsorb onto the CS (Figures 11 and 12). 72 This approach was carried out using the Dmol 3 method with the GGA correlation exchange functional and the DNP base, as reported in the work published by Benhiba et al 72 The calculation data for all forms are listed in Tables S1 and S2, as well as 3D isosurfaces of the Fukui functions (isosurface density) for the neutral (L4 and L6) and protonated (L4H + and L6H + ) inhibitors. It has been ascertained that the neutral form of L4 contains several electron donor and attractor sites that efficiently enhance the reactivity of this molecule.…”

Section: Uv−visible Investigationmentioning

confidence: 99%

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Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

Adlani,

Benzbiria,

Titi

et al. 2024

ACS Omega

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The study aims to synthesize two green pyrazole compounds, N-((1H-pyrazol-1yl)methyl)-4-nitroaniline (L4) and ethyl 5-methyl-1-(((4-nitrophenyl)amino)methyl)-1H-pyrazole-3-carboxylate (L6), and test their action as corrosion inhibitors for carbon steel (CS) in a 1 M HCl solution. Both chemical and electrochemical methods, namely, gravimetric measurements (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS), were used to assess the efficiency of the investigated molecules. DFT calculations at B3LYP/6-31++G (d, p) and molecular dynamics simulation were used to carry out quantum chemical calculations in order to link their electronic characteristics with the findings of experiments. The organic products exhibited good anticorrosion ability, with maximum inhibition efficiencies (IE %) of 91.8 and 90.8% for 10 −3 M L6 and L4, respectively. In accordance with PDP outcomes, L6 and L4 inhibitors act as mixed-type inhibitors. Assessment of the temperature influence evinces that both L4 and L6 are chemisorbed on CS. The adsorption of L4 and L6 on CS appears to follow the Langmuir isotherm. Scanning electron microscopy and UV−visible disclose the constitution of a barrier layer, limiting the accessibility of corrosive species to the CS surface. Theoretical studies were performed to support the results derived from experimental techniques (WL, PDP, and EIS).

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Section: Resultsmentioning

confidence: 99%

Section: Uv−visible Investigationmentioning

confidence: 99%

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

Adlani,

Benzbiria,

Titi

et al. 2024

ACS Omega

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“…The analysis of the frontier molecular orbitals (FMOs) comprising the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) is fundamental to understanding the chemical reactivity, stability, identification of active sites, and hardness and softness-related features of any molecule [ 62 , 63 , 64 , 65 , 66 ]. The energy difference between these orbitals is referred to as the energy gap or band gap, and it is strongly affected by the substitution pattern present in a molecule.…”

Section: Resultsmentioning

confidence: 99%

An Integrated Experimental and Theoretical Studies on the Corrosion Inhibition of Carbon Steel by Harmal Extracts

Hammud

Maache²,

Otaibi

et al. 2022

Molecules

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The corrosion inhibition effect of the three extracts from Harmal roots (HRE), leaves (HLE), and flowers (HFE) were studied for carbon steel corrosion inhibition in 0.25 M H2SO4 solution. The electrochemical impedance study indicated that the three types of extracts decreased corrosion effectively through a charge transfer mechanism. Harmal roots and leaf extracts showed inhibition values of 94.1% and 94.2%, while it was 88.7% for Harmal flower extract at the inhibitor concentration of 82.6 ppm. Potentiodynamic polarization data revealed that Harmal extracts acted through predominant cathodic type inhibition. Both the corrosion current density and corrosion rate decreased significantly in the presence of Harmal extracts compared to blank solution. The corrosion rate (mpy) value was 63.3, 86.1, and 180.7 for HRE, HLE, and HFE, respectively. The adsorption-free energy change ΔGads (kJ·mol−1) values calculated from the Langmuir adsorption isotherm plots were for HRE (−35.08), HLE (−33.17), and HFE (−33.12). Thus, corrosion inhibition occurred due to the adsorption of Harmal extract on the carbon steel surface via the chemisorption mechanism. Moreover, a computational investigation using B3LYP/6-311G++(d,p) basis set in both gaseous and aqueous phases was performed for the major alkaloids (1–8) present in the Harmal extract.

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“…The mode of adsorption adopted was chemisorption and it followed Langmuir adsorption isotherm. The maximal inhibition efficiency was found out to be 87.8% at inhibitor concentration of 10 −3 M [145].…”

Section: Varieties Of N-heterocyclic Compounds As Corrosion Inhibitorsmentioning

confidence: 99%

Advancement of corrosion inhibitor system through N-heterocyclic compounds: a review

Sheetal

Batra

Singh

et al. 2022

Corrosion Engineering, Science and Technology

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Organic compounds containing heteroatoms have been comprehended to exhibit a remarkable tendency towards corrosion mitigation. This corrosion mitigating tendency is enabled by the presence of electron clouds composed of lone pairs, pi-electrons, which allow them to be adsorbed over metallic equivalents. Because of the availability of nitrogen as heteroatoms, these compounds are being extensively used for corrosion diminution. This article looks at a variety of heterocyclic organic compounds like imidazole, triazole, pyridine, pyrazole, quinoline, tetrazole, pyrimidine, purine and pyrrole, having nitrogen as their prime constituent heteroatom for their anti-corrosive properties. The anti-corrosive properties of these nitrogen-based compounds in acidic conditions have been demonstrated using all available experimental techniques such as EIS, PDP and other theoretical investigations such as DFT and MD. Furthermore, the shift in the trend of these compounds inhibitory efficiencies has been noted and underlined here.

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Development of New Pyrimidine Derivative Inhibitor for Mild Steel Corrosion in Acid Medium

Cited by 22 publications

References 59 publications

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

An Integrated Experimental and Theoretical Studies on the Corrosion Inhibition of Carbon Steel by Harmal Extracts

Advancement of corrosion inhibitor system through N-heterocyclic compounds: a review

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