Synthesis and characterization of Schiff bases NBBA, MNBA and CNBA.

Three Schiff base compounds, N1,N2 -bis(3-nitrobenzylidene)phenylene diamine (NBBA), 2-methyl-N-(3-nitrobenzylidene)aniline (MNBA) and N-(2-chlorobenzylidene)-4-nitroaniline (CBNA) were synthesized, characterised and applied for the first time as potential mild steel (MS) corrosion inhibitors in 1 M HCl at 30 °C. Fourier transform infra-red (FTIR), 1H, 13C Nuclear magnetic resonance (NMR) and Mass spectrometry (MS) were used for the characterisation of the compounds. The electrochemical studies and evaluation of corrosion inhibition potency were achieved using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques. Density functional theory (DFT) calculations were further employed to describe the electronic distribution on the molecules and potential sites that aided corrosion inhibition. The results of the employed characterisation techniques confirmed the proposed structures of the compounds with the MS revealing the exact molecular mass of the compounds. Electrochemical results showed that the trend in inhibition efficiency of the three compounds was in the order: MNBA > NBBA > CBNA. MNBA recorded the highest inhibition efficiency at 100 ppm. Corrosion kinetics of the set of inhibitors was found to prefer the Langmuir adsorption isotherm with both physisorption and chemisorption mechanisms as revealed by ΔG values. In an effort to develop efficient corrosion inhibitors with non-toxic effect, low cost and multiple adsorption centres, these Schiff bases are presented.

Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives.

Five selected carbazole derivatives, namely carbazole, 3,6-dibromocarbazole, 2-hydroxycarbazole, 1,2,3,4-tetrahydrocarbazole and 9-(2-ethylhexyl)carbazole-3,6-dicarboxaldehyde were investigated for their inhibitive effects on Desulfovibrio vulgaris (D. vulgaris) induced corrosion of mild steel and in 1 M HCl medium using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The carbazole derivatives were found to be mixed type inhibitors with predominantly cathodic inhibitive effects for mild steel in 1 M HCl. Surface morphology results showed the compounds formed adsorbed film on mild steel surface in both aqueous acid and sulphate reducing bacteria (SRB) media. Quantum chemical calculations were used to provide molecular based explanations for the inhibitive effects of the compounds. The interactions of the molecules with mild steel surface was simulated based on molecular dynamic simulations approach using Fe(110) crystal surface as representative metallic surface.

Synthesis, Characterization, Antimicrobial Studies and Corrosion Inhibition Potential of 1,8-dimethyl-1,3,6,8,10,13-hexaazacyclotetradecane: Experimental and Quantum Chemical Studies.

The macrocylic ligand, 1,8-dimethyl-1,3,6,8,10,13-hexaazacyclotetradecane (MHACD) was synthesized by the demetallation of its freshly synthesized Ni(II) complex (NiMHACD). Successful synthesis of NiMHACD and the free ligand (MHACD) was confirmed by various characterization techniques, including Fourier transform infra-red (FT-IR), proton nuclear magnetic resonance (¹H-NMR), carbon-13 nuclear magnetic resonance (13C-NMR), ultraviolet-visible (UV-vis), and energy dispersive x-ray (EDX) spectroscopic techniques. The anti-bacteria activities of MHACD were investigated against Staphylococcus aureus and Enterococcus species and the results showed that MHACD possesses a spectrum of activity against the two bacteria. The electrochemical cyclic voltammetry study on MHACD revealed that it is a redox active compound with promising catalytic properties in electrochemical applications. The inhibition potential of MHACD for mild steel corrosion in 1 M HCl was investigated using potentiodynamic polarization method. The results showed that MHACD inhibits steel corrosion as a mixed-type inhibitor, and the inhibition efficiency increases with increasing concentration of MHACD. The adsorption of MHACD obeys the Langmuir adsorption isotherm; it is spontaneous and involves competitive physisorption and chemisorption mechanisms. Quantum chemical calculations revealed that the energy of the highest occupied molecular orbital (HOMO) of MHACD is high enough to favor forward donation of charges to the metal during adsorption and corrosion inhibition. Natural bond orbital (NBO) analysis revealed the presence of various orbitals in the MHACD that are capable of donating or accepting electrons under favorable conditions.