Mustafa Mohammed Kazem
Supervisor name: Dr. Rehab Majed Kubba
Two new derivatives of N-benzyl-5-bromo isatin namely N-benzyl-5-bromo-3[(imine aceto) urea]-2-oxo indole (5BIO) and N-benzyl-5-bromo-3[(imine aceto) thiourea]-2-oxo indole (5BIS) have been investigated as a corrosion inhibitors for carbon steel surface in three media (vacuum, DMSO and H2O) using quantum mechanics calculations of the approximate semiemperical theory PM3 and Density Functional Theory DFT of (B3LYP) with a 6-311++G (2d, 2p) by using Gaussian-09 program. The calculated physical properties and quantum chemical parameters correlated to the inhibition efficiency all are studied and discussed at the equilibrium geometry at the three media. The results indicated that the two N-benzyl-5-bromo isatin derivatives could adsorb on the carbon steel surface firmly through the heteroatoms and through the 3[(imine aceto) urea] for (5BIO) and 3[(imine aceto) thiourea] for (5BIS), showing that the two inhibitors have excellent corrosion inhibition performance.