Understanding the Inhibition of Mild Steel Corrosion by Dianiline Schiff Bases: a DFT Investigation

Salah Eddine Hachani, Zelikha Necira, Djamel Eddine Mazouzi, Nadia Nebbache
2018 Acta Chimica Slovenica  
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 H 2 SO 4 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
more » ... m chemical parameters such as the E HOMO , E LUMO , 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.
doi:10.17344/acsi.2017.3803 fatcat:ozoab42h6nbmxh647cnszcf7ee