Energy-efficient synthesis along with in-depth insight into anticorrosion behavior of double-armed phenylenebis(azanylylidene)bis(methanylylidene) derivatives: A symphony of green defense unveiling the 4E synergy

Journal of Industrial and Engineering Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Авг. 1, 2024

Язык: Английский

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Novel imidazole based ionic liquid as anti-corrosion additive for aluminum alloy: Combined experimental, DFT/MD simulation and soft computing approach

Applied Surface Science Advances, Год журнала: 2024, Номер 19, С. 100578 - 100578

Опубликована: Фев. 1, 2024

The anti-corrosion effectiveness of novel 1‑butyl‑3-methylimidazolium tetrachloroindate ionic liquid ([C4MIM][InCl4] (IL)) for aluminum-silicon-titanium (Al-Si-Ti) based aluminum alloy in 1mole (M) potassium hydroxide (KOH) electrolyte at 303–343 K was explored the current study. To realize this, standard methods such as weight loss, electrochemical investigation, density functional theory (DFT)/molecular dynamics simulation (MD-simulation), scanning electron microscope (SEM), and force microscopy (SFM), were employed to scrutinize successfulness [C4MIM][InCl4] KOH solution. From our findings, mitigated corrosion Al-Si-Ti alloy, inhibition efficiency (IE%) is enhanced with improved concentration. efficiencies obtained 0.8 g/L concentration 88.46%, 82%, 82.35%, gravimetric, potentiodynamic polarization (PDP) impedance spectroscopy (EIS) procedures, respectively. PDP result disclosed performed like a mixed-type inhibitor cathodic predominance. SEM/SFM examination proved that developed shield coat on metal surface. thermodynamic probe molecules fastened onto surface by physisorption mechanism best fitted Frumkin adsorption isotherm model. DFT/MD-simulation procedure confirmed configuration orientation gas aqueous phase which harmony experimental discovering. Simulated neural network (SNN), adaptive neuro-fuzzy inference system (ANFIS) deployed robust training, forecast modeling interactive effects input parameters expected feedback, Herein, training via ANN ANFIS designs without (GA), well computing statistical indices mean squared error (MSE), hybrid fractional function (HYBRID%), absolute average relative (AARE), Marquardt's percentage deviation (MPSED%) r-squared (R2) appraise models capability. optimal IE% forecasted 88.4842% 89.0643%, ANFIS, Based numerical values calculated much acceptance accorded model over due its high degree precision robustness. aftermath this study furnishes additional information systematic plan mitigation, proffer useful instructions logical use additive threatened alkaline

Язык: Английский

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Synthesis, Biological Properties, and Molecular Docking Study of Novel 1,2,3-Triazole-8-quinolinol Hybrids

ACS Omega, Год журнала: 2024, Номер 9(23), С. 25395 - 25409

Опубликована: Май 31, 2024

A new series of 1,2,3-triazole-8-quinolinol hybrids were synthesized in good yields using monosubstituted acetonitriles and 5-azidomethyl-8-quinolinol as the starting reagents via a one-step protocol. The structures characterized by nuclear magnetic resonance (1H 13C NMR) spectroscopy elemental analysis. Antibacterial activity vitro all was investigated against Escherichia coli (E. coli), Xanthomonas fragariae (X. fragariae), Staphylococcus aureus (S. aureus), Bacillus subtilis (B. subtilis) applying methods disk diffusion minimal inhibition concentration (MIC). Hybrid 7 exhibited excellent antibacterial capacity, with an MIC value 10 μg/mL S. 20 B. subtilis, E. coli, X. fragariae, which comparable to those that standard antibiotic nitroxoline. structure–activity relationship (SAR) study showed introducing electron-donating substituents 1,2,3-triazole ring at 4-position is important for activity. Quantum chemical calculations have been undertaken employ Gaussian software B3LYP, HF, M062X basis sets 3-21g, 6-31g, SDD levels further explain linkages within findings. Furthermore, molecular docking investigations also conducted investigate binding affinities well interactions some target proteins. An absorption, distribution, metabolism, excretion, toxicity (ADME/T) investigation carried out scrutinize viability employing medicines.

Язык: Английский

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Isoindigo derivatives as some potential corrosion inhibitors for mild steel in hydrochloric acid solution: synthesis, experimental and theoretical studies

Journal of Molecular Structure, Год журнала: 2024, Номер 1312, С. 138480 - 138480

Опубликована: Апрель 27, 2024

Язык: Английский

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Synthesis and characterization of diglycidyl bisphenol A aryl ether sulfone epoxy resin as a corrosion inhibitor for mild steel in 1 M HCl solution: DFT, MC, and MD studies

Polymer Bulletin, Год журнала: 2025, Номер unknown

Опубликована: Янв. 5, 2025

Язык: Английский

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