| Autor: |
Al-Jadir, Thaer, Al-Bghdadi, S. B., Kadhim, Wafaa A., Alamiery, A. A., Shaker, L. M., Kadhum, A. A. H., Isahak, W. N. R. W. |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2023, Vol. 2820 Issue 1, p1-8, 8p |
| Abstrakt: |
Quantum chemical computation Density functional theory (DFT) at B3LYP/6-31G was used to investigate the Furan-Schiff base "4-((furan-2-ylmethylene) amino) antipyrine" as a corrosion inhibitor for iron. The relationship between the 4-((furan-2-ylmethylene) amino) antipyrine's molecular structure and corrosion inhibitor performance was investigated. Quantum chemical properties of 4-((furan-2-ylmethylene) amino) antipyrine were described, including We estimated the energy of the highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO), and the energy gap (ΔE=EHOMO - ELUMO). The interaction of frontier molecular orbitals with iron orbitals reveals that the binding or adsorption of this molecule onto the metal surface may be due to a charge transfer mechanism. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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