Synthesis and anti-corrosive potential of Schiff bases derived 4-nitrocinnamaldehyde for mild steel in HCl medium: Experimental and DFT studies
| Autor: | Chinelo G. Ugwu, Collins U. Ibeji, Chijioke M. Ugwu, Kovo G. Akpomie, Temitope E. Bakare, Olufemi Abiola Odewole, Henry Olumayowa Oluwasola, Oluwatoba Emmanuel Oyeneyin |
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| Rok vydání: | 2021 |
| Předmět: |
Schiff base
010405 organic chemistry Chemistry Scanning electron microscope Organic Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Adsorption Physisorption Gravimetric analysis Freundlich equation Density functional theory Reactivity (chemistry) Spectroscopy Nuclear chemistry |
| Zdroj: | Journal of Molecular Structure. 1223:129214 |
| ISSN: | 0022-2860 |
| Popis: | The anti-corrosive potential of synthesized Schiff base derivatives comprising of 4-[(E)-[(2E)-3-(4-nitrophenyl)prop‑2-en-1-ylidene]amino]benzenethiol (4-NPPABT) and 4‐[(E)‐[(2E)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐ylidene]amino]cyclohexan‐1‐ol (4-NPPACH) on mild steel in 0.1 M HCl medium was investigated via gravimetric and theoretical method. The results revealed that the inhibition efficiency of the Schiff bases improved with increase in inhibitor concentration and decrease as temperature rises. 4-NPPABT showed inhibition efficiency of 64.9% at the highest concentration. Results obtained showed that 4-NPPABT with more pi bonds gave the best corrosion inhibition efficiency compared to 4-NPPACH. The Freundlich adsorption isotherm best describes the adsorption behaviour of the inhibitors on mild steel surface. The mechanism of adsorption of the inhibitors on mild steel occurs predominantly by physisorption. Scanning electron microscopy (SEM) micrographs revealed the availability of an adsorbed protective film on the surface of the mild steel. The compounds were optimized using density functional theory (DFT) with Becke three Lee Yang Parr (B3LYP) and 6–31G(d) basis set. The calculated electronic properties and global reactivity descriptors agree with experimental findings. The high dipole moment values and the electron-donating abilities (fraction of transferred electrons) of 4-NPPABT and 4-NPPACH further demonstrate good inhibitory efficiency. |
| Databáze: | OpenAIRE |
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