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Murali K.R.,CSIR - Central Electrochemical Research Institute | Murali K.R.,Council of Scientific and Industrial Research | Shanmugavel A.,Kanchi Pallavan Engineering College | Srinivasan K.,Thanthai Periyar Government Institute of Technology
Ionics | Year: 2011

CuInS2 films were deposited by the single-step pulse electrodeposition technique at different duty cycles in the range of 6-50% at 80 °C using conducting glass and titanium substrates. The films exhibited a single-phase tetragonal structure. Optical transmission spectra exhibited interference fringes. A direct band gap value of 1.42 eV was obtained. The refractive index value calculated by the envelope method was 1.2. Electrical resistivity of the films was in the range of 15-33 Ω cm. Photoelectrochemical cells made with the as deposited films yielded low photo output. After post-heat treatment in argon atmosphere at different temperatures, the films yielded higher photo output compared to earlier reports. © 2010 Springer-Verlag.


Shanmugavel A.,Kanchi Pallavan Engineering College | Srinivasan K.,Thanthai Periyar Institute of Technology | Murali K.R.,CSIR - Central Electrochemical Research Institute
ECS Transactions | Year: 2012

Copper Indium Selenide films were deposited by the pulse plating technique at different bath temperatures in the range of 30°C-80°C and at 50% duty cycle (15s ON and 15s OFF). X-ray diffraction studies indicated the formation of single phase chalcopyrite copper indium selenide films. X-ray photoelectron spectroscopic studies indicated core levels of Cu 2p, In 3d and Se 3d. Atomic force microscope studies indicated that the surface roughness and grain size increased with duty cycle. The band gap of the films was in the range of 0.9 to 1.0 eV. The refractive index (n) and extinction co-efficient (k). values were determined from the transmission data. The n and k values are in the ranges of 2.68-1.78 and 0.43-0.083, respectively. ©The Electrochemical Society.


Muthu S.,Sri Venkateswara College of Engineering | Elamurugu Porchelvi E.,Kanchi Pallavan Engineering College
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2013

The Fourier Transform infrared (FT-iR) and FT-Raman of N, N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d, p) and 6-311G(d, p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-iR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative Interactions and charge delo-calization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ* and π * antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (iCT) within the molecule. The electronic dipole moment (lD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d, p) and 6-311G(d, p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GiAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CiS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed. © 2013 Elsevier B.V. All rights reserved.


Muthu S.,Sri Venkateswara College of Engineering | Elamurugu Porchelvi E.,Kanchi Pallavan Engineering College
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2013

(Graph Presented) The solid phase FTIR and FT-Raman spectra of 1-ethyl-1,4-dihydro-7-methyl-4oxo-1,8 napthyridine-3-carboxylic acid (EDMONCA) have been recorded in the regions 4000-500 and 4000-400 cm-1 respectively. The equilibrium geometry, harmonic vibrational frequencies have been investigated by DFT/B3LYP and B3PW91 methods with 6-311G (d, p) basis set. The different between the observed and scaled wave number values of most of the fundamental is very small. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFFM). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-Visible spectrum of the compound was recorded and the electronic properties HOMO and LOMO energies were measured. The electric dipole moment (μD) and first hyperpolarizability (βtot) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the EDMONCA molecule may have microscopic nonlinear optics (NLO) behavior with non-zero values. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. Thermal stability of EDMONCA was studied by thermogravimetric analysis (TGA). Next Fukui function was calculated to explain the chemical selectivity or reactivity site in EDMONCA. Finally molecular electrostatic potential (MEP) and other molecular properties were performed. © 2013 Elsevier B.V. All rights reserved.


Muthu S.,Sri Venkateswara College of Engineering | Elamurugu Porchelvi E.,Kanchi Pallavan Engineering College | Karabacak M.,Celal Bayar University | Asiri A.M.,King Abdulaziz University | Swathi S.S.,Sri Venkateswara College of Engineering
Journal of Molecular Structure | Year: 2015

The thiosemicarbazone compound, salicylaldehyde p-chlorophenylthiosemicarbazone (abbreviated as SCPTSC) was synthesized by refluxing equimolar amounts of 4-(4-methyl phenyl)-3-thiosemicarbazide and salicylaldehyde in presence of one drop of conc. H2SO4 in ethanolic medium for one hour and recrystallised from alcohol. The SCPTSC was characterized by FT-IR, FT-Raman, UV spectroscopy and thermal analysis. By using density functional theory (DFT) using B3LYP method with 6-31+G(d,p) and 6-311++G(d,p) basis sets, molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The detailed interpretation of the vibrational spectra was carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed by using DFT/B3LYP method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The stability and charge delocalization of the title molecule were studied by natural bond orbital (NBO) analysis. Mulliken population analysis on atomic charges is also calculated. The molecule orbital contributions were investigated by using the total density of states (TDOS), sum of α and β electron density of states (αβDOS). Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. © 2014 Elsevier B.V. All rights reserved.


Shahidha R.,Bharathiar University | Muthu S.,Sri Venkateswara College of Engineering | Elamurugu Porchelvi E.,Kanchi Pallavan Engineering College | Govindarajan M.,MGGA College
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2014

Vibrational spectral analysis of 5-methyl-N-[4-(trifluoromethyl) phenyl]-isoxazole-4-carboxamide is (5MN4TPI4C) molecule was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional B3LYP method with 6-311G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFFM). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The non-linear optical (NLO) behavior of 5MN4TPI4C has been studied by determination of the electric dipole moment (μ) and hyperpolarizability (β) by using B3LYP/6-311G(d,p) method. The molecular orbital compositions and their contributions to the chemical bonding are studied by Total density of energy states (TDOS), sum of α and β electron (αβDOS) density of states. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are calculated. © 2014 Elsevier B.V. All rights reserved.


Muthu S.,Sri Venkateswara College of Engineering | Elamuruguporchelvi E.,Kanchi Pallavan Engineering College | Varghese A.,Bangalore University
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2015

The solid phase FTIR and FT-Raman spectra of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate (25N2LCPA) have been recorded 450-4000 cm-1 and 100-4000 cm-1 respectively. The normal coordinate analysis was carried out to confirm the precision of the assignments. DFT calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies and IR intensities. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31+G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The Vibrational frequencies are calculated in the above method and are compared with experimental frequencies which yield good agreement between observed and calculated frequencies. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In addition, Frontiers molecular orbital and molecular electrostatic potential were computed by using Density Functional Theory (DFT) B3LYP/6-31+G(d,p) basis set. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. © 2014 Elsevier B.V. All rights reserved.


Porchelvi E.E.,Anna University | Porchelvi E.E.,Kanchi Pallavan Engineering College | Muthu S.,Sri Venkateswara College of Engineering
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2015

The thiosemicarbazone compound, Salicylaldehyde p- methylphenylthiosemicarbazone (abbreviated as SMPTSC) was synthesized and characterized by FTIR, FT-Raman and UV. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31++G(d,p) basis set. The molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using density functional theory (DFT/B3LYP) with 6-311++G(d,p) basis set. The stability and charge delocalization of the molecule was studied by natural bond orbital (NBO) analysis. Thearomaticities of the phenyl rings were studied using the standard harmonic oscillator model of aromaticity (HOMA) index. Mulliken population analysis on atomic charges is also calculated. The molecule orbital contributions are studied by density of energy states (DOSs). © 2014 Elsevier B.V. All rights reserved.


Shanmugavel A.,Bharathiar University | Shanmugavel A.,Kanchi Pallavan Engineering College | Srinivasan K.,Salem College | Murali K.R.,CSIR - Central Electrochemical Research Institute
Materials Science in Semiconductor Processing | Year: 2013

Copper indium sulpho selenide films of different composition were deposited by the pulse plating technique at 50% duty cycle (15 s ON and 15 s OFF). X-ray diffraction studies indicated the formation of single phase chalcopyrite copper indium sulpho selenide films. Transmission Electron Microscope studies indicated that the grain size increased from 10 nm-40 nm as the selenium content increased. The band gap of the films was in the range of 0.95 eV-1.44 eV. Room temperature resistivity of the films is in the range of 16.0 ω cm-33.0 ω cm. Films of different composition used in photoelectrochemical cells have exhibited photo output. Films of composition, CuInS0.9Se 0.1 have exhibited maximum output, a VOC of 0.74 V, J SC of 18.50 mA cm-2, ff of 0.75 and efficiency of 11.40% for 60 mW cm-2 illumination. © 2013 Elsevier Ltd.


Al-Alshaikh M.A.,King Saud University | Muthu S.,Sri Venkateswara College of Engineering | Al-Abdullah E.S.,King Saud University | Elamurugu Porchelvi E.,Kanchi Pallavan Engineering College | And 2 more authors.
Macedonian Journal of Chemistry and Chemical Engineering | Year: 2016

In this study, vibrational spectral analysis of the title compound was carried out using FT-IR and FT-Raman spectroscopy in the range of 500-4000 cm-1. The vibrational analysis was aided by an elec-tronic structure calculation based on the B3LYP/6-311++G(d,p) basis set. The molecular equilibrium ge-ometries, IR and Raman intensities and harmonic vibrational frequencies were computed. The assign-ments were based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra was proposed. The complete vibrational assignments were performed based on the potential ener-gy distribution (PED). The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. In addition, the first-order hyperpolarizability, NBO, HOMO and LUMO energies, Fukui function and the molecular electrostatic potential were computed.

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