Understanding the Inhibition of Mild Steel Corrosion by dianiline Schiff bases: a DFT investigation.
| Autor: | Salah Eddine Hachani, Zelikha Necira, Djamel Eddine Mazouzi, Nadia Nebbache |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Acta Chimica Slovenica, Vol 65, Iss 1, Pp 183-190 (2018) |
| Druh dokumentu: | article |
| ISSN: | 1318-0207 1580-3155 39708004 |
| DOI: | 10.17344/acsi.2017.3803 |
| Popis: | Quantum chemical calculations at DFT/B3LYP level of theory with 6-31G, 6-311G, and 6-311G(d,p) basis sets were done to correlate the inhibition of mild steel corrosion in 1 M H2SO4 by four dianiline Schiff bases namely N,N’-Bis(benzylidene)-4,4’-dianiline (DAA), N,N’-Bis (benzylidene)-4,4’-methylenedianiline (MDAA), N,N’ Bis(benzylidene)-4,4’-sulphonyldianiline (SDAA) and N,N’-Bis(benzylidene)-4,4’-oxydianiline (ODAA) with their electronic and structural properties. Quantum chemical parameters such as the EHOMO, ELUMO, energy gap (∆E), dipole moment (µ), global softness (σ), and global hardness (η) were calculated and discussed to provide valuable explanations for the reactivity and selectivity of the studied inhibitors. The results obtained showed a certain relationship to the experimental inhibition efficiency results earlier reported. |
| Databáze: | Directory of Open Access Journals |
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