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Journals / International Journal of Chemistry and Technology / 2026 / Volume: 5 Issue: 1

Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion

Esvet Akbaş(VAN YÜZÜNCÜ YIL ÜNİVERSİTESİ, FEN FAKÜLTESİ, KİMYA BÖLÜMÜ, KİMYA PR.)0000-0001-6260-5556
Murat Okay(VAN YÜZÜNCÜ YIL ÜNİVERSİTESİ, FEN FAKÜLTESİ, KİMYA BÖLÜMÜ, KİMYA PR.)0000-0002-9591-4694
Erdem Ergan(VAN YÜZÜNCÜ YIL ÜNİVERSİTESİ, VAN GÜVENLİK MESLEK YÜKSEKOKULU)0000-0002-2985-6123
Begüm Çağla Akbaş(INONU UNIVERSITY, FACULTY OF PHARMACY)0000-0002-1926-9873
Pages
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Publication Date
2021-06-30
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AI Summary & Key Takeaways

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

The aim of this study is to determine the efficiency of synthesized compounds as anti-corrosion materials and to provide new gains to the industry in this sense.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Corrosion of metallic structures is a serious problem in most industries worldwide.
📊
Key Findings & Data:This problem can be controlled by the addition of chemicals capable of adsorption onto the metal surface.
💡
Conclusion & Impact:The aim of this study is to determine the efficiency of synthesized compounds as anti-corrosion materials and to provide new gains to the industry in this sense.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:DFT · Corrosion · Quantum chemical studies.

Abstract

Corrosion of metallic structures is a serious problem in most industries worldwide. This problem can be controlled by the addition of chemicals capable of adsorption onto the metal surface. The metal can be isolated from the corrosive environment. These chemicals are often selected from groups containing free electron pairs and / or π electrons, which are rich in functional groups. In this study, electronic structures Highest Molecular Orbital (HOMO), Lowest Occupied Molecular Orbital (LUMO), MEP, energy gap (ΔE), ionization potential (I), electron affinity (A), chemical structure of pyrimidine derivative compounds containing unpaired electron pairs, π electrons, functional groups such as N, O and S hardness and softness (S), general electrophilic index (ω), transmitted electron fraction index (ΔN) and recovery (backEback-donation) properties of quantum chemical calculation methods to investigate the properties of the selected compounds in this direction and adsorbed to the surface with the quantum chemical calculation methods. The aim of this study is to determine the efficiency of synthesized compounds as anti-corrosion materials and to provide new gains to the industry in this sense.

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Cite This Article

Akbaş, E., Okay, M., Ergan, E., Akbaş, B. Ç. (2021). Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. International Journal of Chemistry and Technology, Volume: 5 Issue: 1. https://doi.org/10.32571/ijct.936922

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