Synthesis and anti-corrosive potential of Schiff bases derived 4-nitrocinnamaldehyde for mild steel in HCl medium: Experimental and DFT studies

Odewole, Olufemi Abiola; Ibeji, Collins U.; Oluwasola, Henry Olumayowa; Oyeneyin, Oluwatoba Emmanuel; Akpomie, Kovo G.; Ugwu, Chijioke M.; Ugwu, Chinelo G.; Bakare, Temitope E.

doi:10.1016/j.molstruc.2020.129214

Cited by 33 publications

(24 citation statements)

References 36 publications

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“…Experiment were performed twice to ensure accuracy, and the average values for the 5 days were used. From the change in the weight loss of coupons, the rate of corrosion was evaluated using the equation (Eddy et al 2010;Odewole et al 2021): where ΔW is the loss in weight in milligram, A shows exposed surface area of the coupons, k, the rate constant, D is the density of mild steel, t is the time of exposure of metal in hours and C represent the rate of corrosion (mm/yr).…”

Section: Gravimetric Methodsmentioning

confidence: 99%

Inhibition and adsorption potentials of mild steel corrosion using methanol extract of Gongronema latifoliuim

2021

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Gongronema latifolium was used as a low-cost green inhibitor for mild steel by applying the weight loss method at 303–323 K. There was a decrease in percentage inhibition with temperature increase and a rise in inhibition efficiency with an increase in the concentration of inhibitor. The obtained results showed that Gongronema latifolium extract of methanol had percentage inhibition efficiencies in the range of 59.06–81.69%. Corrosion inhibition of mild steel showed a good fit to the Langmuir model compared to the Freundlich and El-Awardy adsorption models. Thermodynamics parameters, such as $$ E_{\text{a}} $$ E a , $$ Q_{\text{ads}} $$ Q ads and $$ \Delta G_{\text{ads}} $$ Δ G ads were evaluated and showed that the mechanism of corrosion inhibition of mild steel by methanol extract of Gongronema latifolium was physisorption. The results of this work indicated efficient potentials of the methanol extract of Gongronema latifolium as a low-cost corrosion inhibitor in acidic media for mild steel, which could be applied to reduce corrosion of metals in industries.

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Section: Gravimetric Methodsmentioning

confidence: 99%

Inhibition and adsorption potentials of mild steel corrosion using methanol extract of Gongronema latifoliuim

2021

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“…8). According to eqn (1)–(8), 50,51 these were used as known variables to determine other electronic parameters, as presented in Table 5. E gap = Δ E = E LUMO − E HOMO I = − E HOMO A = − E LUMO C p = − χ …”

Section: Resultsmentioning

confidence: 99%

The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N₂O₂Schiff base complexes

et al. 2022

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“…The fundamental conceptual DFT properties measured are the energies of the lowest unoccupied molecular orbital, ELUMO and the highest occupied molecular orbital, EHOMO. Other conceptual DFT parameters were determined from these basic properties in line with the work of Odewole et al 3 as expressed in equations ( 5) to (12).…”

Section: Quantum Mechanics Calculationsmentioning

confidence: 99%

“…Iron-based materials and low-alloyed metals are useful in several industrial applications and, they play important roles due to their structural and mechanical strength [1][2][3] . Mild steel is a type of ferrous alloy that has been used extensively in various industrial applications such as in the fabrication of cooling systems, pipes and space vehicles 4,5 .…”

Section: Introductionmentioning

confidence: 99%

Anti-Corrosion potential of the Ortho and Para-Substituted Schiff Bases of 2- Methoxybenzaldehyde on Fe (110) surface in acid medium: Synthesis, DFT and Molecular Dynamics Studies

Ibeji

Akintayo

Oluwasola

et al. 2022

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Corrosion inhibition potential of two synthesised Schiff base ligands; (E)-2-((2-methoxybenzylidene)amino)phenol L1 and (E)-2-((4-methoxybenzylidene)amino)phenol L2 were carried out by Density Functional Theory (DFT) and Molecular dynamics (MD) methods and theoretically explain the inhibitors’ intrinsic properties and adsorption mechanism in the corrosion study. The adsorption mechanism of inhibitor on the surface of the Fe metal occurred via chemisorption inferred from the Gibbs free energy (ΔGads). Scanning electron microscopy (SEM) showed a mild degradation on the surface of the mild steel immersed in the L1, and L2 inhibited acid solution, which could be because of surface coverage. DFT calculations revealed that the hybrid B3LYP functional performed better than M06-2X meta-functional in determining the energies of the synthesized Schiff bases for corrosion inhibition giving lower ΔE values 3.86 eV and 3.81 eV for L1 and L2. The MD simulation revealed that the orientation of inhibitors on the surface of the metal resulted in the coordination bond formation and that the interaction energy of L2 was -746.84 kJ/mol compared to -743.74 kJ/mol of L1. The DFT and MD results were in agreement.

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Synthesis and anti-corrosive potential of Schiff bases derived 4-nitrocinnamaldehyde for mild steel in HCl medium: Experimental and DFT studies

Cited by 33 publications

References 36 publications

Inhibition and adsorption potentials of mild steel corrosion using methanol extract of Gongronema latifoliuim

Inhibition and adsorption potentials of mild steel corrosion using methanol extract of Gongronema latifoliuim

The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N₂O₂Schiff base complexes

Anti-Corrosion potential of the Ortho and Para-Substituted Schiff Bases of 2- Methoxybenzaldehyde on Fe (110) surface in acid medium: Synthesis, DFT and Molecular Dynamics Studies

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Synthesis and anti-corrosive potential of Schiff bases derived 4-nitrocinnamaldehyde for mild steel in HCl medium: Experimental and DFT studies

Cited by 33 publications

References 36 publications

Inhibition and adsorption potentials of mild steel corrosion using methanol extract of Gongronema latifoliuim

Inhibition and adsorption potentials of mild steel corrosion using methanol extract of Gongronema latifoliuim

The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N2O2Schiff base complexes

Anti-Corrosion potential of the Ortho and Para-Substituted Schiff Bases of 2- Methoxybenzaldehyde on Fe (110) surface in acid medium: Synthesis, DFT and Molecular Dynamics Studies

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The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N₂O₂Schiff base complexes