Government Arts College for Women Autonomous

Pudukkottai, India

Government Arts College for Women Autonomous

Pudukkottai, India
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Renuka Devi K.,Government Arts College for Women Autonomous | Gomathiyalini A.,Government Arts College for Women Autonomous
Journal of Chemical and Pharmaceutical Research | Year: 2015

Detergent is an aggregation of surfactants, builders, fillers by enabling the solution to wet a surface quickly and effectively. It also emulsifies oily soils and keep them, bleaches, dyes, enzymes and several other ingredients. Surfactants cleanses suspended and dispersed so they do not settle back on the surface. To achieve superior cleaning performance, other compounds like builders and fillers are added to surfactants. Sodium dodecyl sulphate is an anionic surfactant, primary ingredient added to detergents and cleaning products. In the present investigation, the molecular interactions of SDS are studied through the addition of fillers sodium chloride and sodium sulphate. The important usage of NaCl and Na2SO4 are in the manufacture of detergents. Sodium sulphate is a very cheap material, consuming approximately about 50% of world production. It helps in “leveling”, reducing negative charges on fibers so that dyes can penetrate evenly on fabrics. Similarly sodium chloride also serves as effective filler when added to SDS. The efficiency of these SDS and fillers in detergent action can be analyzed by the thermodynamical study using ultrasonic method with the measurement of ultrasonic velocity, viscosity and density. Using the measured values, thermodynamical parameters like internal pressure, free volume, osmotic pressure, Δπi, Gibb’s free energy, molar cohesive energy were evaluated for aqueous SDS with fillers at different temperatures. Ultrasonic study of the aqueous solutions reveals some information regarding internal pressure which is a single factor appears to vary due to the internal cohesive forces resultant from attractive and repulsive forces between the molecules. It measures the molecular cohesion and instantaneous volume derivative of cohesive energy associated with an isothermal expansion of solutions. The internal pressure of hydrogen bonded liquids (water) is large as compared to non-hydrogen bonded liquids. Hence it can be used for studying molecular association of hydrogen bonding. Similarly free volume is one of significant factor in explaining the free space and its dependent properties have close connection with molecular structure and it may show features about various interactions. It seems to be conditioned by repulsive forces whereas internal pressure is sensitive to attractive forces. Gibb’s free energy is the energy associated with a chemical reaction that can be used to do work. Molar cohesive energy is arising due to the mutual attractiveness of molecules. Osmotic pressure is the minimum pressure which needs to be applied to a solution to prevent the inward flow of solvent molecules across a semi-permeable membrane. Various interactions of SDS with fillers are explained in terms of above parameters and also the relationships πi= π0 + Am2+ Bm for internal pressure and Vf= Vf0+ Cm2+ Dm for free volume were also verified. The coefficients A, B and C, D for the above equation have been calculated at different temperatures. Δπigives an idea about the effect of cohesive forces in ion-solvent interaction. It is understood that sensitive information regarding the cohesive forces is well obtained by the data Δπiinstead of the coefficients of the above equation. © 2015, Journal of Chemical and Pharmaceutical Research. All rights reserved.


Balachandran V.,Arignar Anna Government Arts College | Lakshmi A.,Hh The Rajahs College Autonomous | Janaki A.,Government Arts College for Women Autonomous
Journal of Molecular Structure | Year: 2012

In this study, the conformational stability of 2-hydroxy-4-methyl-3- nitropyridine and 2-hydroxy-4-methyl-5-nitropyridine has been analyzed, and vibrational analyses of the same have been carried out by the application of B3LYP/6-311++G basis set based on scaled quantum mechanical (SQM) method. Vibrational analyses of the most stable conformer of 2-hydroxy-4-methyl-3- nitropyridine and 2-hydroxy-4-methyl-5-nitropyridine are conducted by means of infrared absorption and Raman spectroscopy in combination with theoretical (DFT) simulations. The observed and simulated spectra agreed well. Molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. Information about the size, shape, charge density distribution, and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). © 2012 Elsevier B.V. All rights reserved.


Balachandran V.,Arignar Anna Government Arts College | Lakshmi A.,Hh The Rajahs College Autonomous | Janaki A.,Government Arts College for Women Autonomous
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2011

The FT-IR and FT-Raman spectra of 4,6-dichloro-2-(methylthio)pyrimidine (DMP) have been recorded and analyzed. The optimized geometry, intramolecular hydrogen bonding, and harmonic vibrational wave numbers of DMP have been investigated with the help of B3LYP density functional theory (DFT) method supplemented with 6-31G** basis set. The infrared and Raman spectra were predicted theoretically from the calculated intensities. Natural Bond Orbital (NBO) analysis of DMP has been performed to indicate the presence of intramolecular C-H⋯Cl hydrogen bonding. The formation of Lewis and non-Lewis orbitals and second-order perturbation energies of DMP have also been reported. © 2011 Published by Elsevier B.V. All rights reserved.


Gowri S.,Cauvery College for Women | Uma Devi T.,Government Arts College for Women Autonomous | Sajan D.,Bishop Moore College | Bheeter S.R.,St. Joseph's College | Lawrence N.,St. Joseph's College
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2011

A new organic nonlinear optical material l-tryptophanium picrate was synthesized. From the powder XRD pattern the various planes of reflections were identified. The grown crystals were subjected to FT-IR and 1H NMR spectral analyses to confirm the synthesized compound. Thermal properties of the crystals were investigated using thermo gravimetric (TG) and differential thermal analyses (DTA). The second harmonic generation (SHG) efficiency of the title compound was found using the modified experimental setup of Kurtz and Perry. © 2011 Elsevier B.V. All Rights Reserved.


Gowri S.,Cauvery College for Women | Uma Devi T.,Government Arts College for Women Autonomous | Sajan D.,Bishop Moore College | Bheeter S.R.,St. Joseph's College | Lawrence N.,St. Joseph's College
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2012

A new organic nonlinear optical material adenosinium picrate (C 10H 14N 5O 4 +, C 6 H 2 N 3 O 7 -) was synthesized. The single crystal X-ray diffraction revealed the non-centrosymmetric crystal structure, which is an essential criterion for second harmonic generation. The crystalline nature of the grown crystals was confirmed using powder XRD techniques. Molecular structure was confirmed by NMR spectral analysis and functional groups were identified by FT-IR spectral analysis. The optical transmittance window and the lower cutoff wavelength of the AP have been identified by UV-vis-NIR studies. Thermo gravimetric analysis (TGA) and differential thermal analysis (DTA) were used to study its thermal properties. Powder test with Nd:YAG laser radiation shows second harmonic generation. © 2011 Elsevier B.V.


Ravichandran K.,P.A. College | Snega S.,P.A. College | Jabena Begum N.,P.A. College | Rene Christena L.,SASTRA University | And 2 more authors.
Philosophical Magazine | Year: 2014

ZnO nanopowders simultaneously doped with fluorine (20 at.%) and magnesium (4, 8, 12 and 16 at.%) (ZnO:F:Mg) have been synthesized using an inexpensive simple soft chemical route for the first time. The effect of Mg doping level on certain physical properties and antibacterial activities of ZnO:F:Mg nanopowders has been investigated and reported. XRD studies showed that the products have the hexagonal wurtzite structure of ZnO. Fourier transform infrared spectra authenticate the presence of MgO stretching vibration, which is responsible for the increased antibacterial activity of the synthesized samples. The antibacterial activity of ZnO:F:Mg nanopowders was found to be enhanced with increase in Mg doping level as it causes a reduction in the grain size. © 2014 Taylor & Francis.


Renuka Devi K.,Government Arts College for Women Autonomous | Gomathiyalini A.,Government Arts College for Women Autonomous
International Journal of ChemTech Research | Year: 2015

Ultrasonic velocity, density and viscosity of sodium chloride in aqueous sodium dodecyl sulphate (10 mm) solution at 298 ° K, 308 ° K, 318 ° K and 328 ° K have been measured. Using these experimental values, acoustical parameters such as adiabatic compressibility (β), intermolecular freelength (Lf), specific acoustic impedance (z), relaxation time (τ), relative association (RA), absorption coefficient (α/f2), acoustic attenuation and Lennard Jonne’s potential were calculated. These parameters are extensively used to illustrate the nature of interactions between component molecules. Various molecular informations and structural variations of sodium chloride solution with the anionic surfactant sodium dodecyl sulphate have been analyzed on the basis of the changes in the above parameters with concentration and temperatures. © 2015, Sphinx Knowledge House. All rights Reserved.


Dheivamalar S.,Government Arts College for Women Autonomous | Sugi L.,Government Arts College for Women Autonomous
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2015

Structures and stabilities of dodecahedral fullerene C19X (X = Ni, Ti) and C20 have been investigated by quantum chemical calculations based on density functional theory. The geometrical structures, relative stabilities, dielectric constant of the doped cages were studied systematically and compared with those of the fullerene C20 cage. A series of dodecahedral functionalized derivatives have been studied at the B3LYP/6-31G level of density functional theory (DFT). The relative and formation energies of compounds, Mulliken charges, occupancy, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO band gap and chemical potential (μ) were calculated. The doping effect is discussed in terms of the change in the CC bond length and total dipole moment. The obtained result indicates that the CC bond length increases as a result of doping. The NBO analysis showed that there is a hyper conjugative interaction between the hetero atoms such as titanium and nickel lone-pair electron of doped fullerene with bonding and antibonding (σ∗) orbital of carbon atom of fullerene. The stability of the molecule, arising from charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The nucleus - independent that more negative NICS values in doped fullerene than those of C20. The condensed Fukui Function and the newly introduced the atomic descriptors S (fk) to determine the local reactive sites of the molecular systems during electrophilic, nucleophilic and radical attacks have been calculated for the fullerene C20 compound. © 2015 Elsevier B.V. All rights reserved.


Renuka Devi K.,Government Arts College for Women Autonomous | Gomathiyalini A.,Government Arts College for Women Autonomous
Journal of Chemical and Pharmaceutical Sciences | Year: 2015

Ultrasonic is a versatile and non-destructive technique and highly useful for the investigation of various physiochemical properties. Surfactants play an important role as cleaning, wetting, dispersing and emulsifying and foaming agents in many applications and products including detergents, fabric softeners. Sodium dodecyl sulphate, selected for present study is an anionic type surfactant extracted from inexpensive coconut and palm oils. In order to increase the efficiency of surfactant, detergent builders are used. Builders are used as water softeners, which binds and extracts the cations especially calcium and magnesium ions present in the wash solutions, thereby increasing the faster removal of stains from the clothes. Typical builders chosen are sodium carbonate and sodium silicate. Sodium carbonate can be used to remove grease, oil and tough stains by preventing the bonding of hard ions with detergent. Sodium silicate when used along with the detergent, their granules gain the ruggedness from a coating of silicates. This study is an attempt to find the better surfactant combination among the two builders. In recent years, the studies of acoustical parameters of solutions have been found to be useful in understanding the molecular interaction between the surfactant and builder molecules in the solutions. The accurate measurement of ultrasonic velocity, density and viscosity of builder solutions in aqueous sodium dodecyl sulphate (10 mm) solution at different temperatures and derived parameters such as adiabatic compressibility (β), intermolecular free length (Lf), specific acoustic impedance (z), relaxation time (t), relative association (RA), absorption coefficient (α/f2) will provide information regarding the various interactions. Correlating the strength and type of interaction between the surfactant and builder combinations, the stain removing capacity of the surfactant solutions can be interpreted. Though the adiabatic compressibility values for both the system decreases with respect to concentration, the fall in β is more in sodium silicate compared to sodium carbonate. This confers that, among the two builders used, sodium silicate which removes the stain by means of ion-exchange mechanism seems to be better than sodium carbonate which works by precipitating. Sodium silicate also decreases the corrosion inside the washer. This kind of study becomes important since it provides welfare for both human and environment.


Janaki A.,Government Arts College for Women Autonomous | Balachandran V.,Arignar Anna Government Arts College
Indian Journal of Pure and Applied Physics | Year: 2013

Vibrational spectral analysis of the non-linear optical (NLO) material, 2,6-dichloro-4-nitroaniline (DCNA) has been carried out by using FT-IR and FT-Raman spectroscopic techniques. The Hartree-Fock(HF) and Density Functional Theoretical (DFT) computations have been performed at 6-311++G** level to derive equilibrium geometry, vibrational wavenumbers, intensities and first order hyperpolarizability. The optimized geometry, various bonding features and harmonic vibrational frequencies of DCNA have been investigated. Vibrational bands to the various structural groups and their significance were investigated by analyzing the vibrational spectra. Vibrational analysis reveals that simultaneous IR and Raman activation to the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and acceptor can make the molecule polarized and the intramolecular charge transfer interaction must be responsible for the NLO properties of DCNA. The Mulliken atomic charge analysis was also made in the present study. The dipole moment (μ), polarizability (α) and the hyperpolarizability (β) values of the investigated molecule have been computed using HF and B3LYP methods.

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