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All Journal Indonesian Journal of Pure and Applied Chemistry Academia Open
Radhi, Mustafa Jassim
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Dft Computational Study of Organic Inhibitors on the Surface of Iron Radhi, Mustafa Jassim
Academia Open Vol. 10 No. 2 (2025): December
Publisher : Universitas Muhammadiyah Sidoarjo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21070/acopen.10.2025.11973

Abstract

General Background: Corrosion poses a significant global challenge, causing severe economic and structural damage, with approximately 25% of metals produced annually lost due to ongoing degradation. Specific Background: Among various mitigation strategies, organic inhibitors are promising for their efficiency and potential environmental compatibility. Knowledge Gap: Despite experimental evidence of indoline-2,3-dione derivatives as effective inhibitors, detailed quantum-level insights into their inhibition mechanisms remain limited. Aims: This study employs density functional theory (DFT) to evaluate the electronic and chemical interaction parameters of these derivatives and compare predicted performances with experimental data. Results: Calculations using Gaussian09 (B3LYP/6-31++G(d,p)) and G311-6/LYP3B basis sets revealed that 5-chloro-1-(2-(N,N-dimethylamino)ethyl)indoline-2,3-dione exhibits superior inhibition efficiency, characterized by a low energy gap (3.314 eV), high inhibitor–metal interaction energy (ΔΨ), enhanced ductility, and favorable EB-D exchange energy. Mulliken charge distribution and electrostatic potential maps confirmed strong nucleophilic and electrophilic sites, supporting a chemisorption-driven mechanism. Novelty: This is the first comprehensive DFT-based analysis linking multiple electronic properties to experimental inhibition data for indoline derivatives. Implications: The findings provide predictive guidelines for designing targeted, environmentally friendly corrosion inhibitors for acidic industrial environments, particularly in hydrochloric acid and hydrogen sulfate processing. Highlights: Demonstrates superior inhibition efficiency of specific indoline derivative. Links quantum parameters directly to experimental performance. Supports eco-friendly corrosion inhibitor design for acidic environments. Keywords: Corrosion Inhibition, Density Functional Theory, Indoline Derivatives, Quantum Parameters, Chemisorption
EFFECT OF SOLVENT TYPE ON THE ANTIOXIDANT PROPERTIES OF HYDROQUINONE Radhi, Mustafa Jassim
Indonesian Journal of Pure and Applied Chemistry Vol 9, No 1 (2026)
Publisher : Tanjungpura University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26418/indonesian.v9i1.101044

Abstract

While hydroquinone (HQ) is a vital antioxidant, the precise mechanisms governing its activity—specifically HAT, SET-PT, and SPLET—and their dependencies on solvent environments remain a subject of debate. Standard implicit solvent models often fail to accurately predict these behaviors. In this study, the antioxidant mechanisms of hydroquinone in water, ethanol, and acetone were investigated using two computational approaches: a standard implicit model (PCM) and a hybrid explicit-implicit model. Results from the initial implicit model were found to be inconsistent with experimental observations, incorrectly identifying SET-PT as the dominant mechanism across all media and suggesting acetone as the most favorable solvent (∆G = 585.60 kJ/mol). However, the hybrid model, which accounts for direct solvent participation in proton transfer, revealed that the SPLET mechanism is the dominant pathway in protic solvents. The established order of antioxidant activity is: water (SPLET, 379.7 kJ/mol) > ethanol (SPLET, 479.4 kJ/mol) > acetone (SET-PT, 585.6 kJ/mol). These findings confirm that acetone is the optimal solvent for maintaining hydroquinone stability and underscore the critical necessity of employing hybrid models when simulating proton-coupled electron transfer reactions in protic environments.
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