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Item MACROCYCLIC COMPOUNDS AS GREEN CORROSION INHIBITORS FOR ALUMINIUM: ELECTROCHEMICAL, SURFACE AND QUANTUM CHEMICAL STUDIES(International Journal of Corrosion and Scale Inhibition, 2018-09-28) Ansari, K R; Ramkumar, S; Chauhan, D S; Salman, Md; Nalini, D; Srivastava, V; Quraishi, M AIn the present work, two macrocyclic compounds namely 5,6,11,12-tetramethyl1,2,4,7,8,10 hexaazacyclododeca-4,6,10,12-tetraene-3,9-dithione (TMCD) and 5,6,11,12- tetraphenyl-1,2,4,7,8,10-hexaazacyclododeca-4,6,10,12-tetraene-3,9-dithione (TMPD) have been synthesized and for the first time reported as inhibitors against the corrosion of aluminium in 1 M hydrochloric acid. The synthesized compounds were characterized using 1H NMR and 13C NMR. The corrosion inhibition behaviour of TMCD and TMPD was studied using gravimetric measurements, electrochemical impedance spectroscopy and potentiodynamic polarization studies. The surface analysis was carried out using AFM and SEM. Theoretical studies on the adsorption behaviour of inhibitor were carried out using the Density Functional Theory method. A detailed study of the effect of temperature and the influence of immersion time is presented using weight loss technique. Potentiodynamic polarization study proves that the corrosion inhibition efficiencies of TMCD and TMPD at 400 mg L –1 concentration are 97.30% and 89.71% respectively. Both the inhibitors behaved as mixed type but exhibit cathodic predominance. The results of EIS-Nyquist plots show inductive behavior at low frequency characteristic of the electrochemical behaviour of aluminium. The increase in polarization resistance with concentration suggests the adsorption and corrosion inhibition behaviour for both TMCD and TMPD. The AFM studies reveal a considerable decrease in surface roughness in the presence of inhibitors compared to blank sample and the SEM images show a highly smooth surface of the metal sample in the presence of inhibitors. The Fukui functions, global softness and Mulliken charges reveal that the sites for electrophilic attack are the hetero atoms. The frontier molecular orbital energies, the molecular orbital energy gap and the other quantum chemical parameters corroborated the experimental observations and suggested a better performance of TMCD compared to TMPD molecule.Item CORROSION ABATEMENT IN ACID PICKLING INDUSTRIES BY EFFECTIVE N-HETEROCYCLIC COMPOUNDS: DRY AND WET LAB STUDIES(NACE - International Corrosion Conference Series, 2016-03-06) Sowmya, Ramkumar; Nalini, DDuring the chemical cleaning process using acids, in many electroplating and other descaling industries, there exists the problem of heavy metal loss. Hence there is always a need for abatement of this metal loss. A critical (steady state) value of the resistivity to corrosion of two organic compounds, 5-[2-(4-methoxyphenyl)-vinyl]-3-phenyl isoxazole (MVI) and 5-[2-(4-methoxyphenyl)-vinyl]-1,3,8-triazacyclopenta[ a]indene (MCI) were determined by a combination of non-electrochemical and electrochemical monitoring techniques. The behavior of organic compound, on a metallic alloy, i.e., mild steel, was investigated over a temperature range of 30 to 70°C. Efficiency of MVI and MCI were determined by correlating the electrochemical response of the compound (by electrochemical impedance and potentiodynamic polarization) in 1M HCl and 0.5M H2SO4 solution with their structural features. EIS measurement predicted the physical adsorption of both MVI and MCI on the metal surface from PZC calculation. Polarization studies proved that the inhibitors retard both the electrode process during inhibition. The integrity of the inhibitors efficiency with respect to time was assessed from mass loss measurements at different immersion period. Mass loss measurements proved that both MVI and MCI inhibit corrosion of mild steel in 1M HCl with a maximum efficiency of 91.07% and 78.23% at 20 ppm in HCl and H2SO4 respectively for MVI, 97.72% and 88.64% at 20 ppm in HCl and H2SO4 respectively for MCI. Hence MVI and MCI were found to be effective inhibitors for acid cleaning process in industries. The mechanism of the inhibition process was discussed in the light of the chemical structure and quantum chemical calculations of the investigated inhibitor. MVI and MCI were modeled in order to assess its absorbability using density functional theory (DFT) and revealed remarkably high interaction energies, which corroborate the experimental findings.Item MACROCYCLIC COMPOUNDS AS GREEN CORROSION INHIBITORS FOR ALUMINIUM: ELECTROCHEMICAL, SURFACE AND QUANTUM CHEMICAL STUDIES(International Journal of Corrosion and Scale Inhibition, 2018-09-28) Ansari, K R; Ramkumar, S; Chauhan, D S; Salman, MD; Nalini, D; Srivastava, V; Quraishi, M AIn the present work, two macrocyclic compounds namely 5,6,11,12-tetramethyl1,2,4,7,8,10 hexaazacyclododeca-4,6,10,12-tetraene-3,9-dithione (TMCD) and 5,6,11,12- tetraphenyl-1,2,4,7,8,10-hexaazacyclododeca-4,6,10,12-tetraene-3,9-dithione (TMPD) have been synthesized and for the first time reported as inhibitors against the corrosion of aluminium in 1 M hydrochloric acid. The synthesized compounds were characterized using 1H NMR and 13C NMR. The corrosion inhibition behaviour of TMCD and TMPD was studied using gravimetric measurements, electrochemical impedance spectroscopy and potentiodynamic polarization studies. The surface analysis was carried out using AFM and SEM. Theoretical studies on the adsorption behaviour of inhibitor were carried out using the Density Functional Theory method. A detailed study of the effect of temperature and the influence of immersion time is presented using weight loss technique. Potentiodynamic polarization study proves that the corrosion inhibition efficiencies of TMCD and TMPD at 400 mg L –1 concentration are 97.30% and 89.71% respectively. Both the inhibitors behaved as mixed type but exhibit cathodic predominance. The results of EIS-Nyquist plots show inductive behavior at low frequency characteristic of the electrochemical behaviour of aluminium. The increase in polarization resistance with concentration suggests the adsorption and corrosion inhibition behaviour for both TMCD and TMPD. The AFM studies reveal a considerable decrease in surface roughness in the presence of inhibitors compared to blank sample and the SEM images show a highly smooth surface of the metal sample in the presence of inhibitors. The Fukui functions, global softness and Mulliken charges reveal that the sites for electrophilic attack are the hetero atoms. The frontier molecular orbital energies, the molecular orbital energy gap and the other quantumItem INHIBITION OF MILD STEEL CORROSION IN THE PRESENCE OF P-NITROPHENYL-2-IMIDAZOLINE(NACE - International Corrosion Conference Series, 2013-03-17) Nalini, D; Rajalakshmi, Rp-nitrophenyl-2-imidazoline (PNP2I) was synthesized in the laboratory and characterized by Fourier Transform Infrared Spectroscopy (FTIR) spectra and evaluated as a corrosion inhibitor for mild steel in 1M Hydrochloric acid and 0.5M Sulphuric acid by weight loss method and electrochemical studies. Results obtained revealed that PNP2I was a very good inhibitor and behaved better in 0.5M H2SO4 than in 1M HCl. Potentiodynamic polarization curves showed that PNP2I is a mixed type inhibitor. The ability of the studied inhibitor to inhibit the corrosion of mild steel was due to the presence of two hetero nitrogen atoms on the imidazoline ring and the phenyl ring attached to the imidazoline ring. The adsorption of PNP2I on the mild steel surface in both acidic media followed the Langmuir adsorption isotherm. Surface analyses were also carried out, to establish the mechanism of the corrosion inhibition of mild steel in acidic solutions. Good inhibition efficiency was evidenced in both acid solutions, furnishing an inhibition efficiency of 80 %.