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Journals / Ata-Kimya Dergisi / 2026 / Cilt: 6 Sayı: 1

Theoretical Investigation of Corrosion Behaviors of Pyridazine Derivatives Using DFT Calculations

Esvet Akbaş(VAN YÜZÜNCÜ YIL ÜNİVERSİTESİ FEN FAKÜLTESİ)0000-0001-6260-5556
Begüm Çağla Akbaş(VAN YÜZÜNCÜ YIL ÜNİVERSİTESİ)0000-0002-1926-9873
Pages
39–48
Publication Date
2026-06-14
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

These findings provide useful theoretical support for corrosion inhibition applications in acidic media.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Metal corrosion represents a significant challenge in industrial applications, leading to substantial economic losses and safety concerns.
📊
Key Findings & Data:In this study, the corrosion inhibition performance of selected pyridazine derivatives was systematically investigated using density functional theory (DFT).
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Conclusion & Impact:These findings provide useful theoretical support for corrosion inhibition applications in acidic media.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Pyridazine derivatives · corrosion inhibition · density functional theory

Abstract

Metal corrosion represents a significant challenge in industrial applications, leading to substantial economic losses and safety concerns. In this study, the corrosion inhibition performance of selected pyridazine derivatives was systematically investigated using density functional theory (DFT). Quantum chemical calculations were performed at the B3LYP/6-311G(d,p) level to evaluate frontier molecular orbitals (EHOMO, ELUMO), energy gap (ΔE), and global reactivity descriptors including electronegativity (χ), hardness (η), softness (S), electrophilicity index (ω), and fraction of electron transfer (ΔN). The results reveal a clear structure–reactivity relationship, where molecules with higher electron-donating ability and lower energy gaps exhibit enhanced inhibition performance. Among the studied compounds, compound 5 showed the highest inhibition potential due to its lowest ΔE and highest ΔN values. Molecular electrostatic potential (MEP) and density of states (DOS) analyses further support strong adsorption tendencies. The findings provide a comprehensive theoretical framework for understanding corrosion inhibition mechanisms of pyridazine derivatives and contribute to the rational design of efficient organic inhibitors. These findings provide useful theoretical support for corrosion inhibition applications in acidic media.

Özet

Metal corrosion represents a significant challenge in industrial applications, leading to substantial economic losses and safety concerns. In this study, the corrosion inhibition performance of selected pyridazine derivatives was systematically investigated using density functional theory (DFT). Quantum chemical calculations were performed at the B3LYP/6-311G(d,p) level to evaluate frontier molecular orbitals (EHOMO, ELUMO), energy gap (ΔE), and global reactivity descriptors including electronegativity (χ), hardness (η), softness (S), electrophilicity index (ω), and fraction of electron transfer (ΔN). The results reveal a clear structure–reactivity relationship, where molecules with higher electron-donating ability and lower energy gaps exhibit enhanced inhibition performance. Among the studied compounds, compound 5 showed the highest inhibition potential due to its lowest ΔE and highest ΔN values. Molecular electrostatic potential (MEP) and density of states (DOS) analyses further support strong adsorption tendencies. The findings provide a comprehensive theoretical framework for understanding corrosion inhibition mechanisms of pyridazine derivatives and contribute to the rational design of efficient organic inhibitors. These findings provide useful theoretical support for corrosion inhibition applications in acidic media.

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Cite This Article

Akbaş, E., Akbaş, B. Ç. (2026). Theoretical Investigation of Corrosion Behaviors of Pyridazine Derivatives Using DFT Calculations. Ata-Kimya Dergisi, Cilt: 6 Sayı: 1, 39–48. https://doi.org/10.62425/atakim.1302076

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