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Item CORROSION INHIBITION EFFECT OF HYDROXY PYRAZOLINE DERIVATIVES ON MILD STEEL IN SULPHURIC ACID SOLUTION TOGETHER WITH QUANTUM CHEMICAL STUDIES(University of Mohammed Premier, 2015-03-13) Anusuya N; Sounthari P; Saranya J; Parameswari K; Chitra SInhibition potential of synthesized pyrazoline derivatives on the corrosion inhibition of mild steel in 1M H2SO4 solution have been evaluated and studied by gravimetric, Tafel polarization, electrochemical impedance spectroscopy techniques and the quantum chemical studies using density functional theory (DFT). The results showed that the inhibition efficiency of the investigated compounds depend on the concentration and nature of the inhibitor. The effect of temperature on the corrosion behavior of mild steel in 1M H2SO4 without and with the inhibitors was studied in the temperature range 303 to 333 K. Some activated thermodynamic parameters were computed and discussed. Polarization studies showed that all the pyrazolines function as mixed inhibitor, but predominantly act as cathodic type. The surface morphology of inhibited mild steel was analyzed by scanning electron microscope technology with energy dispersive X-ray spectroscopy (SEM-EDX). FT-IR spectroscopic analysis was used to obtain information on bonding mechanism between the metallic surface and the inhibitors. Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (∆E) and dipole moment (µ), the softness (σ), the fraction of the electrons transferred from the inhibitor to the metal surface (∆N) and the total energy (TE) have been calculated. It was found that theoretical data support the experimental resultsItem QUANTUM CHEMICAL STUDY ON THE CORROSION INHIBITION PROPERTY OF SOME HETEROCYCLIC AZOLE DERIVATIVES(Oriental Scientific Publishing Company, 2015-08-20) Anusuya N; Sounthari P; Saranya J; Parameswari K; Chitra SQuantum chemical calculations based on density functional theory (DFT) method were performed on heterocyclic azole derivatives as corrosion inhibitors for mild steel in acid media to investigate the relationship between molecular structure of the inhibitors and the corresponding inhibition efficiencies (%). Quantum chemical parameters most relevant to their potential action as corrosion inhibitors have been calculated in the non-protonated and protonated forms in aqueous phase for comparison. Results obtained in this study indicate thatin acidic media, both the protonated and non-protonated forms of the azoles represent the better actual experimental situation.