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Item ANTI-CORROSION PROPERTIES OF BENZOTHIAZOLE DERIVATIVES FOR MILD STEEL IN 1M H2SO4 SOLUTION(Chemical Science Review and Letters, 2014) Hemapriya V; Parameswari K; Chitra SThe corrosion inhibition performance of benzothiazole derivatives namely, 2-phenylbenzothiazole(PBT), 2-(4- methoxy-phenyl)benzothiazole(MPB) and 2-(3,4,5- trimethoxy-phenyl)benzothiazole(TPB) on mild steel in 1M H2SO4 has been studied by weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy. The experimental results showed that the inhibition efficiency increases with increase in inhibitor concentration but decreases with increasing temperature. The inhibition has been assumed to occur via adsorption of inhibitors on mild steel surface. This is supported by the results obtained from scanning electron microscopy (SEM) and Fourier transform infrared (FT-IR) spectroscopy. Adsorption of inhibitors on mild steel surface follows Langmuir adsorption isotherm. The activation energy and free energy of adsorption for the inhibition reaction support the mechanism of physical adsorption. Potentiodynamic polarization measurements indicate that the studied benzothiazole derivatives act as mixed inhibitors. Quantum chemical calculations have been performed and quantum chemical indices were calculated to supplement the experimental results.Item CORROSION BEHAVIOR OF MILD STEEL IN HYDROCHLORIC ACID SOLUTION IN PRESENCE OF NICOTINIC ACID DERIVATIVES(International Journal of Current Research, 2014-01) Hemapriya V; Savithri K; Parameswari K; Chitra SThe inhibition effect of the synthesized organic inhibitor namely its benzylidine derivative investigated using weight loss, measurements. The inhibition efficiencies obtained from all methods employed are in good agreement with each other. The obtained results show that the compounds NAH and NABH are very good inhibitor solution. The inhibition efficiency increases with increase of inhibitor concentration. Changes in impedance parameters (R surface, leading to the formation of a protective film. Tafel polarization measurements showed that the inhibitors are mixed type. Adsorption of the inhibitor on the surface of the mild steel in 1M hydrochloric acid was found to obey Langmuir’s adsorpti energy of adsorption process were calculated and discussedItem INHIBITING EFFECTS OF BENZOTHIAZOLE AMINE SCHIFF BASES ON THE CORROSION OF MILD STEEL IN ACID ENVIRONMENT(International Journal of Recent Scientific Research, 2014-08) Hemapriya V; Parameswari K; Chitra SThe corrosion inhibition of mild steel in 1M H2SO4 solution by Benzothiazol-2-yl- benzylidene amine (BBA) & 2-(Benzothiazol-2-yliminomethyl)-phenol (BIP) has been studied by weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy. The experimental results showed that the inhibition efficiency increases with increasing inhibitor concentration but decreases with increasing temperature. The adsorption of inhibitors on the mild steel surface obeyed the Langmuir adsorption isotherm. Potentiodynamic polarization curves revealed that the compounds act as mixed type inhibitors. The impedance measurements showed a change in the charge transfer resistance and double layer capacitance indicating adsorption of inhibitors on the mild steel surface. Surface analysis of mild steel has been carried out using scanning electron microscopy (SEM) with EDX and Fourier transform infrared (FT-IR) spectroscopy. Quantumchemical calculations have been performed and several quantum chemical indices were calculated in order to complement the experimental resultsItem ISOXAZOLINE DERIVATIVES AS INHIBITORS FOR MILD STEEL CORROSION IN 1M H2SO4: COMPUTATIONAL AND EXPERIMENTAL INVESTIGATIONS(SpringerLink, 2022-03-16) Anusuya N; Saranya J; Benhiba F; Warad I; Zarrouk A; Chitra SThe isoxazoline derivatives namely 3-phenylamino-5-(3′-methoxy-4′-hydroxyphenyl) isoxazoline (PAMHI), 3-phenylamino-5-(4′-methoxyphenyl)isoxazoline (PAMI) and 3-phenylamino-5-(4′-hydroxyphenyl)isoxazoline (PAHI) were synthesized and tested for their inhibition capacity against the mild steel (MS) corrosion in 1 M H2SO4. Their inhibition performance toward MS has been studied through well-known methods namely weight loss (WL), electrochemical and surface analysis. The inhibition efficiency of PAMHI was 95.90% at 10mM concentration. The adsorption studies indicated that the isoxazoline derivatives obeyed Langmuir adsorption isotherm on the mild steel surface, and Gibbs free energy values were in the range of -32.05, -28.52 and -33.44 kJ mol-1. These results suggested that the inhibitor molecules interacted with the mild steel surface through mixture adsorption. Also, mixed type behavior was observed for the studied inhibitors from polarization studies. The presence of a protective layer of organic matter was validated by scanning electron microscopy (SEM) and atomic force microscopy (AFM) techniques. Density-functional theory (DFT) method and molecular dynamics (MD) simulation have been studied and the results shown that the inhibitory efficiencies of the three molecules tested are almost the same.Item THIAZOLO THIADIAZOLE DERIVATIVES AS ANTI-CORROSION ADDITIVES FOR ACID CORROSION(Elsevier, 2020-03-03) Saranya J; Benhiba F; Anusuya N; Zarrouk A; Chitra SThe inhibition efficiency (IE) of thiazolo thiadiazole (TT) derivatives on the mild steel corrosion in 1 M sulphuric acid was studied by weight-loss and electrochemical studies. The outcomes attained from these studies showed that the efficiency of the inhibitors was found to increase with increasing inhibitor concentration. Theoretical fitting of Langmuir isotherms were tried to elucidate the adsorption mode. Potentiodynamic Polarization studies revealed that these thiazolo thiadiazole derivatives performed as mixed type. DFT calculations have been performed to study the adsorption sites of these compounds taking part in the inhibition process through acceptor-donor interaction. Negative values of the interaction energy and high values of the binding energy obtained by molecular simulations (MC and MD) show that the synthesized thiazolo thiadiazolemolecules are strongly adsorbed on the iron surface with maximum protection against corrosion.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 ISOXAZOLINE DERIVATIVES AS CORROSION INHIBITORS FOR MILD STEEL IN ACID MEDIA(International Academy of Science, Engineering and Technology (IASET), 2014) Anusuya N; Sounthari P; Saranya J; Kiruthika A; Parameswari K; Chitra SInhibition of corrosion of mild steel in 1M H2SO4 by isoxazolines was studied using gravimetric, electrochemical techniques and scanning electron microscopy. The addition of all the isoxazolines to the corrosive medium reduced the corrosion rate. The effect of temperature on the corrosion behavior of mild steel was studied in the temperature range 303K - 333K for 1M H2SO4 with optimum concentration of the synthesized isoxazolines. Thermodynamic parameters were also calculated to know the mechanism of corrosion inhibition. Polarization studies showed that all the isoxazolines function as mixed inhibitors but predominantly act as anodic inhibitors. The percentage of iron in the corrodent solution was determined by atomic absorption spectroscopy. The protection of mild steel specimens by isoxazolines was further well supported by scanning electron microscopy and energy dispersive X-ray spectroscopy (SEM-EDX) analysis.Item SYNTHESIS, CHARACTERIZATION, SINGLE CRYSTAL XRD, IN VITRO ANTIMICROBIAL AND CYTOTOXICITY STUDY OF TRIS(ETHYLENEDIAMINE)COBALT(III)CHLORIDE OXALATE TRIHYDRATE(Arabian Journal of Chemistry, Elsevier, 2019) JoneKirubavathy S; Velmurugan R; Parameswari K; Chitra SThe complex tris(ethylenediamine)cobalt(III)chloride oxalate trihydrate [Co(en)3] Cl(C2O4)Æ3H2O crystallizes in the monoclinic space group C2/c with the following unit cell parameters a = 19.9318 (13), b = 9.3344 (4), c = 19.0881 (13) A˚ b = 96.846(3), Z = 8. The crystal structure was solved by direct methods and refined by full matrix least squares procedures to a final R value of 0.0314 for 4330 observed reflections. The reported cobalt complex is six co-ordinated through amine nitrogen with distorted octahedral geometry. There are uncoordinated chloride and oxalate ions along with the water molecules. In-vitro antimicrobial activity was studied against various test organisms and found to be good. From in-vitro cytotoxic activity of the synthesized complex, the IC50 value was found to be 55.85 lg/mlItem SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL INVESTIGATIONS OF NOVEL SCHIFF BASE LIGANDS CONTAINING IMIDAZOLINE MOIETY AND THEIR CO(II) AND CU(II) COMPLEXES(Journal of Molecular Structure, Elsevier, 2018) Radha V.P; JoneKirubavathy S; Chitra SNovel imidazoline based Schiff base ligands L1 and L2 were synthesized from o-phenylenediamine/o-aminophenol with creatinine. The ligands were complexed with Co(II) and Cu(II) by direct reaction with metal salts. The synthesized ligands and the metal complexes were characterized by elemental analysis, FT-IR, 1H NMR, mass, electronic, thermal analyses, conductivity and magnetic susceptibility measurements. The conductivity measurements showed the non-electrolytic nature of the complexes. The thermogravimetric analyses confirmed the presence of lattice and coordinated water molecules in the complexes. The DFT calculations were carried out at B3LYP/6- 31G(d,p) level for the determination of the optimized structure of the ligands. The synthesized ligands and the metal complexes were screened for their antimicrobial activity against two gram positive bacteria (Staphylococcus aureus and Bacillus subtilis) and two gram negative bacteria (Escherichia coli and Pseudomonas aeruginosa) and two fungal strains (Aspergillusniger and Candida albicans). The outcomes revealed that the metal complexes showed pronounced activity than the ligandsItem STRUCTURAL, THEORETICAL INVESTIGATIONS AND BIOLOGICAL EVALUATION OF CU(II), NI(II) AND CO(II) COMPLEXES OF MERCAPTO-PYRIMIDINE SCHIFF BASES(Journal of Molecular Structure, Elsevier, 2017) JoneKirubavathy S; Chitra SA new series of transition metal complexes of mercapto pyrimidine Schiff base complexes has been studied and characterized using various spectral techniques like single crystal XRD, FT-IR, electronic, EDX and TGA. The molecular properties of the ligand and the complexes have been derived from HOMOLUMO calculations using Gaussian software. The biological evaluation of the ligands and the complexes has been studied and compared. The DNA binding studies of the complexes has been carried out and the binding constants are in the order of 104 M1 . The DNA cleavage activity of the complexes proves the mechanism of cleavage is through non-hydrolytic pathway