Theoretical Studies of Corrosion Inhibition Efficiency of Two New N-Phenyl-Ethylidene-5-Bromo Isatin Derivatives | ||
| Iraqi Journal of Science | ||
| Article 1, Volume 57, Issue 2, April 2016, Pages 1041-1051 | ||
| Authors | ||
| Rehab Majed Kubba; Mustafa Mohammed Khathem | ||
| Abstract | ||
| PM3 and DFT (B3LYP) with a 6-311++G (2d, 2p) level of theoretical quantum mechanical calculations were employed to give investigation into the inhibition efficiency of the two new N-phenyl-ethylidene-5-bromo isatin derivatives which are N-phenyl-ethylidene-5-bromo-3[(imine aceto) urea]-2-oxo indole (NPEO) and N-phenyl-ethyeidine-5-bromo-3[(imine aceto) thiourea]-2-oxo indole (NPES). The calculated physical properties and quantum chemical parameters correlated to the inhibition efficiency all are studied and discussed at the equilibrium geometry in a vacuum, dimethyl sulfoxide and aqueous at their correct symmetry. | ||
| Keywords | ||
| Corrosion Inhibitor; theoretical; DFT; benzyl; Bromo Isatin derivatives | ||
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