Study of Some [N-substituted] p-aminoazobenzene as Corrosion Inhibitors for Mild-Steel in 1M H2SO4

Al-Doori, Hanan Hussien; Shihab, Mehdi Salih

doi:10.22401/jnus.17.3.08

Cited by 6 publications

(2 citation statements)

References 23 publications

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“…Furthermore, these parameters also examine the spontaneity of a reaction, its energy profile, that is, either endothermic or exothermic, and describe temperature effects on different thermodynamic properties. It was observed that entropy, heat capacity, and enthalpy increase as temperature rises (Akinbulumo et al, 2020, Al-Doori andShihab, 2014). Whereas, free energy decreases with increasing temperatures.…”

Section: Thermodynamic Parametersmentioning

confidence: 99%

Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties.

2023

ZJPAS

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This study describes the synthesis of 2,5-Bis(3,4-dialkoxy phenyl) Thiazolo[5,4-d} thiazoles (DAITn) (I) and its subsequent structural analysis. These compounds were prepared via reaction of dithio-oxarnidc with the freshly prepared 3,4-dialkoxy benzaldehyde in (DMF). The structure of DAITn (I) was found to have the 3 and 4 positions of the two benzene rings substituted with (OCnH2n+h n=2-5) which equaled to compound M2-M5. The primary methods used for theoretical calculations in this study are quantum mechanics/molecular dynamics simulations based on Density Functional Theory (DFT) and Monte Carlo. The Gaussian09W software's B3LYP hybrid feature and 6-311++G(d,p) basis set were employed in both the gas and aqueous phase for protonated and non-protonated species at the B3LYP level. Electronic structural identifiers were discovered from geometryoptimized structures and correlations between EHOMO (higher occupied molecular orbital energy), ELUMO (lower unoccupied molecular orbital energy), (Eg) bandgap energy, (I) ionization energy, (χ) electronegativity, (∆N) electron transfer, and (∆E_(b-d)) back-donation energy were calculated. The Monte Carlo method was used to calculate the adsorption for all identified compounds in this study, and a Fe (110) crystal more stable surface was selected. UV-visible spectroscopy is measuring absorption coefficient, transmittance, and electrical conductivity, and uses a Tauc plot for bandgap energy of the highest absorption peaks. ADTTn molecules with a wide bandgap and a high optical conductivity. Thermodynamic parameters, molecular dynamics simulations, and adsorption energy have been examining inhibitor/surface interactions with greater binding energy leading to stronger interaction and larger negative adsorption energy value indicating a more stable interaction. A four-slab model featuring eighty iron atoms per layer, or one hundred-and ten-unit cells, was used, along with a spline transformation function and a cut-off distance of 1.85 nm for nonbonded interactions. Simulated heating was employed to progressively lower the temperature and search for a low-energy adsorption site.

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Section: Thermodynamic Parametersmentioning

confidence: 99%

Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties.

2023

ZJPAS

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“…Thus, there is a greater need to protect the materials used. Many researchers have attempted to develop methods for decreasing corrosion on metals [1][2]. The metallic materials react with their surrounding media based on the electrochemical corrosion process.…”

Section: ■ Introductionmentioning

confidence: 99%

Novel Bis Maleimide Derivatives Containing Azo Group: Synthesis, Corrosion Inhibition, and Theoretical Study

et al. 2021

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Novel derivatives of heterocyclic azo compounds have been synthesized through a free catalyst reaction. The structures of the synthesized compounds were confirmed by using different techniques such as 1H-NMR, 13C-NMR, and mass spectroscopy. The prepared derivatives were evaluated as corrosion inhibitors for mild steel after the inhibitory performance toward mild steel in 0.1 M HCl solution. The prepared derivatives, i.e. (1,1'-(((1E,1'E)-1,4-Phenylenebis(diazene-2,1-diyl))bis(4-methyl-3,1-phenylene))bis(1H-pyrrole-2, 5-dione)) 1 and (1,1'-(((1Z,1'Z)-(Oxybis(4,1-phenylene))bis(diazene-2,1-diyl)) bis(4-methyl-3,1-phenylene))bis(1H-pyrrole-2,5-dione)) 2 showed inhibition efficiency 89.22% and 91.30%, respectively at concentration 1 × 10–3 M. The isotherm adsorptions of these derivatives were found to obey Langmuir model. Furthermore, Density functional theory was used for theoretical estimation of the HOMO, LUMO, and other chemical quantum parameters. The results indicated that the synthesized derivatives displayed a corrosive inhibitory property in which derivative 2 was more effective than derivative 1. In addition, the theoretical results were in agreement with the experimental data.

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A comparative study of the corrosion inhibition of carbon steel in HCl solution by 1‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl) diazenyl] naphthalene‐2‐ol (HL) and its manganese complex

Fouda

Elmorsi

Gaber

et al. 2020

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Study of Some [N-substituted] p-aminoazobenzene as Corrosion Inhibitors for Mild-Steel in 1M H2SO4

Cited by 6 publications

References 23 publications

Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties.

Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties.

Novel Bis Maleimide Derivatives Containing Azo Group: Synthesis, Corrosion Inhibition, and Theoretical Study

A comparative study of the corrosion inhibition of carbon steel in HCl solution by 1‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl) diazenyl] naphthalene‐2‐ol (HL) and its manganese complex

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