Combined Quantum Mechanical and Electrochemical Study of New Isatin Derivative as Corrosion Inhibitor for Carbon Steel in 3.5 % NaCl

Rehab Majed Kubba, Dhuha Abdul-Kareem Challoob, Suaad Mohammed Hussen

Abstract: The inhibiting efficiency of synthesis a new derivative of 5-bromo isatin it is N- [ (hexahydrodiazepine -3, 7-dione-1-yl) aceto]-3- (tolylimino) -5-bromo-2-oxo-indole] (5BID) towards carbon steel corrosion have been investigated in three media (vacuum, DMSO, and H2O) using PM3 and DFT quantum mechanical calculations 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 in the three media, the result show that the studied derivativ could be absorbed on carbon steel surface with very good inhibition efficiency by offering electrons from the rich hetero-atoms nitrogen, oxygen, sulfur, and electrons of isatin ring to the unoccupied d-orbitals of Fe metal forming anti-bonding orbital-feedback bonds and also experimental studies of carbon steel corrosion inhibition in 3.5 % NaCl solution by (5BID) was account using potentiodynamic polarization, SEM (Scanning Electron Microscopy) and AFM (Atomic Force Microscopy) and EDS (Energy Dispersive Spectroscopy) measurements

Keywords: Corrosion inhibitor, 35 % NaCl solution, isatin derivative

How to Cite?: Rehab Majed Kubba, Dhuha Abdul-Kareem Challoob, Suaad Mohammed Hussen, "Combined Quantum Mechanical and Electrochemical Study of New Isatin Derivative as Corrosion Inhibitor for Carbon Steel in 3.5 % NaCl", Volume 6 Issue 7, July 2017, International Journal of Science and Research (IJSR), Pages: 1656-1669, https://www.ijsr.net/getabstract.php?paperid=ART20175549, DOI: https://dx.doi.org/10.21275/ART20175549