B-Scopus

Permanent URI for this communityhttps://dspace.psgrkcw.com/handle/123456789/3730

Browse

Author: search.filters.author.Saranya, JSubject: search.filters.subject.density functional theory

Search Results

Now showing 1 - 3 of 3
  • Thumbnail Image
    Item
    CORROSION INHIBITION EFFECT OF HYDROXY PYRAZOLINE DERIVATIVES ON MILD STEEL IN SULPHURIC ACID SOLUTION TOGETHER WITH QUANTUM CHEMICAL STUDIES
    (Journal of Materials and Environmental Science, 2015-03-13) Anusuya, N; Sounthari, P; Saranya, J; Parameswari, K; Chitra, S
    Inhibition 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 results.
  • Thumbnail Image
    Item
    EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES ON THE INHIBITION POTENTIAL OF SOME QUINOXALINE DERIVATIVES FOR MILD STEEL IN ACID MEDIA
    (Oriental Journal of Chemistry, 2014-11-15) Saranya, J; Sounthari, P; Kiruthika, A; Saranya, G; Yuvarani, S; Parameswari, K; Chitra, S
    The inhibition potential of four Quinoxaline derivatives namely 1,4-dihydroquinoxaline-2,3-dione, (3E)-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H)-one, 1-[(2E)-3-oxo-3,4-dihydroquinoxalin-2(1H)-ylidene]urea and 1-[(2E)-3-oxo-3,4-dihydroquinoxalin-2(1H)-ylidene]thiourea have been investigated against mild steel in 1M H2SO4 solution using conventional weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization and atomic absorption spectroscopy. The percentage inhibition efficiency was found to increase with increase in the inhibitor concentration due to the adsorption of the inhibitor molecules on the metal surface. In addition, it was established that the adsorption follows Langmuir adsorption isotherm. Moreover, some thermodynamic data were calculated and discussed. The density functional theory at the B3LYP/6-311G (d,p) basis set level was performed for two inhibitors namely 1,4-dihydroquinoxaline-2,3-dione and (3E)-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H)-one. The quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (∆E), dipole moment (µ), softness (σ), hardness (η), electronegativity (χ), Mulliken atomic charges, the fraction of electrons transferred from the inhibitor to the metal surface (∆N) and the total energy (TE) have been calculated for these compounds. It was found that theoretical data support the experimental results.
  • Thumbnail Image
    Item
    EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES ON THE INHIBITION POTENTIAL OF SOME QUINOXALINE DERIVATIVES FOR MILD STEEL IN ACID MEDIA (Article)
    (Oriental Journal of Chemistry, 2014-11-15) Saranya, J; Sounthari, P; Kiruthika, A; Saranya, G; Yuvarani, S; Parameswari., K; Chitra., S
    The inhibition potential of four Quinoxaline derivatives namely 1,4-dihydroquinoxaline-2,3-dione, (3E)-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H)-one, 1-[(2E)-3-oxo-3,4-dihydroquinoxalin-2(1H)-ylidene]urea and 1-[(2E)-3-oxo-3,4-dihydroquinoxalin-2(1H)-ylidene]thiourea have been investigated against mild steel in 1M H2SO4 solution using conventional weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization and atomic absorption spectroscopy. The percentage inhibition efficiency was found to increase with increase in the inhibitor concentration due to the adsorption of the inhibitor molecules on the metal surface. In addition, it was established that the adsorption follows Langmuir adsorption isotherm. Moreover, some thermodynamic data were calculated and discussed. The density functional theory at the B3LYP/6-311G (d,p) basis set level was performed for two inhibitors namely 1,4-dihydroquinoxaline-2,3-dione and (3E)-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H)-one. The quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (∆E), dipole moment (µ), softness (σ), hardness (η), electronegativity (χ), Mulliken atomic charges, the fraction of electrons transferred from the inhibitor to the metal surface (∆N) and the total energy (TE) have been calculated for these compounds. It was found that theoretical data support the experimental results.