Study of corrosion inhibition efficiency of phenol and coumarin compounds from durian skin (Durio zibertinus) using the DFT (Density Functional Theory) method
DOI:
https://doi.org/10.19109/3drmmw08Keywords:
Inhibitor Corrosion, DFT, Computations Chemistry, Fenolat Acid, CoumarinAbstract
In this research, a study has been carried out to investigate the corrosion inhibition efficiency of eight phenolic acid derivative compounds (3,4-dihydroxybenzoic acid (ADB), 4-hydroxy-3-methoxybenzoic acid (AMB), ethyl protocatechute (EP), 3,4-dihydroxybenxaldehyde (DBD)) and Coumarin (Skopeletin (SKP), Fraxetin (FXE), Fraxidin (FXI), 7-hydroxycoumarin (HK)) contained in durian skin (Durio Zibertinus) using the Density Functional Theory (DFT) method. Chemical reactivity parameters such as the lowest molecular orbital energy that does not contain electrons (ELUMO), the highest molecular orbital energy that contains electrons (EHOMO), electron affinity (A), ionization potential (I), energy difference (ΔEgap), global hardness (η), global softness (σ), electronegativity (χ), electrophilicity (ω), number of transferred electrons (ΔN) and back-donation energy (ΔEback-donation) are calculated at the DFT/B3LYP/6-31G (d,p) theoretical level. Based on the research results, it was found that BDB and FXE compounds were better as corrosion inhibitors than other compounds.
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