Theoretical studies of Khellin in the presence of electron donor and electron with-drawing groups as a corrosion inhibitor are investigated using the B3LYP/6-31G (d, p) theory level with Gaussian software. This research focuses on the correlation between corrosion inhibition efficiency (EI%) and quantum chemical parameters such as EHOMO (Highest Occupied Molecular Orbital Energy), ELUMO (Lowest Unoccupied Molecular Orbital Energy), energy gap (∆E), dipole moment (µ), absolute hardness (η), absolute softness (σ), the absolute electronegativity (χ), the fractions of electrons transferred from the inhibitor molecule to the metallic atom (∆N), the electrophilicity index (ω), total energy (ET) and theoretical corrosion inhibition efficiency (EI %). The generated results show that the electron-donating groups increase the corrosion inhibition efficiency of Khellin in the sequence -NH2> -SH> -H> -NCH2> -NO2. The highest corrosion inhibition efficiency obtained about 98.40% proves that NH2-Khellin is the best corrosion inhibitor of iron.
Quantum chemical calculation, DFT Khellin Substituent effect Corrosion Inhibitors
Birincil Dil | İngilizce |
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Konular | Fiziksel Kimya (Diğer) |
Bölüm | Research Article |
Yazarlar | |
Erken Görünüm Tarihi | 21 Mayıs 2024 |
Yayımlanma Tarihi | |
Gönderilme Tarihi | 30 Ekim 2023 |
Kabul Tarihi | 3 Mart 2024 |
Yayımlandığı Sayı | Yıl 2024 Cilt: 8 Sayı: 4 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)