M. Murugan

Government Arts College for Men, Chennai, Tamil Nādu, India

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Publications (11)15.24 Total impact

  • [Show abstract] [Hide abstract]
    ABSTRACT: In the present methodical study, FT-IR, FT-Raman and NMR spectra of the 1-(3-aminopropyl)imidazole are recorded. The observed fundamental frequencies (IR and Raman) are assigned according to their distinctiveness region. The hybrid computational calculations are carried out by HF and DFT methods with 6-31++G (d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The vibrational sequence pattern of the molecule is analyzed. A study on the electronic and optical properties; dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The HOMO and LUMO energies which confirm the occurring of charge transformation occurs within the molecule. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties related to Polarizability and hyperpolarizability are also discussed.
    Fifth International Conference on Perspectives in Vibrational Spectroscopy, Mascot Hotel, Trivandrum, Kerala, India; 07/2014
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    ABSTRACT: The FT-Raman and FT-IR spectra for 3’, 5’- bis(trifloromethyl)propiophenone have been recorded in the region 4000–100 cm−1 and 4000–400 cm−1, respectively compared with the harmonic vibrational frequencies calculated using density functional theory method (B3LYP) by employing 6-311+G(d,p) and 6-311++G(d,p) basis set with appropriate scaling factors. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values. The experimental geometrical parameters prove satisfactory concurrence with the theoretical prediction from DFT. The scaled vibrational frequencies seem to coincide with the experimentally observed values with acceptable deviations. The theoretical spectrograms have been constructed and compared with the experimental FT-Raman and FT-IR spectra. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occurs in the molecule. The first order hyperpolarizability βtotal of this molecular system and related properties (α, β, μ and Δα) are calculated using DFT/B3LYP/6-31G (d,p) and 6-311++G(d,p) basis set based on the finite-field approach. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Thermodynamic properties like entropy, heat capacity and zero-point energy have been calculated for the molecule.
    Fifth International Conference on Perspectives in Vibrational Spectroscopy, Mascot Hotel, Trivandrum, Kerala, India; 07/2014
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    ABSTRACT: In the present study structural properties of p-cresol, and 2-methoxy-p-cresol have been studied by using B3LYP/cc-pvdz and B3PW91/cc-pvdz of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The Fourier transform infrared and Fourier transform Raman spectra of title molecules were recorded (solid phase). Optimized geometry, harmonic vibrational frequencies and various thermodynamic parameters of the title compounds were calculated with B3LYP/cc-pvdz, and B3PW91/cc-pvdz basis sets. Non-linear optical (NLO) behavior of the p-cresol and 2-methoxy-p-cresol were investigated by determining of electric dipole moment, polarizability α, and hyperpolarizability β using the above mentioned basis sets. The molecular properties such as ionization potential, electronegativity, chemical potential, electrophilicity have been deduced from HOMO-LUMO analysis employing the same basis sets. A detailed interpretation of the infrared and Raman spectra of title molecules were reported. UV spectrum was measured in different solvent. The energy and oscillator strength are calculated by Time Dependant Density Functional Theory (TD-DFT) results. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The complete assignments were performed on the basis of the potential energy distribution (PED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method. Finally the theoretical FT-IR, FT-Raman, and UV spectra of the title molecules have also been constructed.
    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 05/2014; 132C:538-549. · 1.98 Impact Factor
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    ABSTRACT: FT-IR and FT-Raman spectra of 4-(trifloromethoxy) phenol (4TFMP) have been recorded in the regions 4000-400cm(-1) and 3500-100cm(-1), respectively. The total energy calculations of 4TFMP were tried for the possible conformers. The molecular structure, geometry optimization, vibrational frequencies were obtained by the DFT level of theory (B3LYP) with the standard basis sets 6-31+G(d) and 6-311++G(d,p). The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The chemical parameters were calculated from the HOMO and LUMO values. Molecular electrostatic potential (MEP) were calculated and analyzed. The thermodynamic functions (heat capacity, entropy, enthalpy) from spectroscopic data by statistical methods were obtained for the range of temperature 100-1000K.
    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 04/2014; 130C:367-375. · 1.98 Impact Factor
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    ABSTRACT: The solid phase FT-IR and FT-Raman spectra of 1-methyl-2-phenyl benzimidazole (MPBZ) have been recorded in the condensed state. In this work, experimental and theoretical study on the molecular structure, quantum chemical calculations of energies and vibrational wavenumbers of MPBZ is presented. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311+G(d,p) and 6-311++G(d,p) basis set for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the region of 4000-400cm(-1) and with Fourier transform Raman spectrum in the region of 4000-100cm(-1). Complete vibrational assignments, analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values. The study is extended to calculate the HOMO-LUMO energy gap, NBO, mapped molecular electrostatic potential (MEP) surfaces, polarizability, Mulliken charges and thermodynamic properties of the title compound.
    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 04/2014; 130C:143-151. · 1.98 Impact Factor
  • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 01/2014; 130:143–151. · 1.98 Impact Factor
  • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 01/2014; 130:367–375. · 1.98 Impact Factor
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    ABSTRACT: In this work, the vibrational characteristics of 4-(trifluoromethyl) benzylbromide (TFMBB) have been investigated and both the experimental and theoretical vibrational data indicate the presence of functional groups in the title molecule. The density functional theoretical (DFT) computations were performed at the B3LYP/6-311+G (d,p) levels to derive the optimized geometry, vibrational wavenumbers with IR and Raman intensities. Furthermore, the molecular orbital calculations such as natural bond orbitals (NBOs), HOMO-LUMO energy gap and Mapped molecular electrostatic potential (MEP) surfaces were also performed with the same level of DFT. The thermal flexibility of molecule in associated with vibrational temperature was also illustrated on the basis of correlation graphs. The detailed interpretation of the vibrational spectra has been carried out with the aid of potential energy distribution (PED) results obtained from MOLVIB program. The delocalization of electron density of various constituents of the molecule has been discussed with the aid of NBO analysis.
    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 07/2013; 116C:84-95. · 1.98 Impact Factor
  • M. Karnan, V. Balachandran, M. Murugan
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    ABSTRACT: In this article the FT-IR and FT-Raman spectra of 5-chloro-4-nitro-o-toludine (CNOT) have been recorded and analyzed. The optimized geometry of the other halogen substitution (Br, F) has been computed with the help of density functional theory (DFT). The detailed interpretations of vibrational spectra of 5-chloro-4-nitro-o-toludine are furnished her, in terms of potential energy distribution analysis. Natural bond orbital analysis, HOMO–LUMO and molecular electrostatic potential surface on 5-chloro-4-nitro-o-toludine, 5-bromo-4-nitro-o-toludine and 5-fluoro-4-nitro-o-toludine were carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. The thermodynamic functions were analyzed. The Mulliken charges, the values of electric dipole moment of the molecule were computed using DFT calculations obtained from Gaussian 09 software. We conclude that the observed and the calculated frequencies are found to be in good agreement.
    Journal of Molecular Structure 05/2013; 1039:197–206. · 1.40 Impact Factor
  • M Karnan, V Balachandran, M Murugan
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    ABSTRACT: The optimized molecular structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using density functional theory (DFT) B3LYP method with 6-311++G(d,p), 6-311++G(2d,2p) and 6-311++G(3d,3p) basis sets. Investigation of the relative orientation of the hydroxyl group with respect to the nitro group has shown that two conformers (O-cis) and (O-trans) exist. The vibrational analysis of the stable conformer of the title compound is performed by means of infrared absorption and Raman spectroscopy in combination with theoretical simulations. The molecular stability and bond strength were investigated by applying the natural bond orbital (NBO) analysis. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with electrostatic potential (ESP). The isotropic chemical shift computed by (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the HMNP calculated using the gauge invariant atomic orbital (GIAO) method also shows good agreement with experimental observations.
    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 05/2012; 96:51-62. · 1.98 Impact Factor
  • M. Murugan, V. Balachandran
    International Conference on Recent Frontiers in Applied Spectroscopy (ICORFAS-2010), Annamalai University, Tamil Nadu; 09/2010

Publication Stats

2 Citations
15.24 Total Impact Points

Institutions

  • 2014
    • Government Arts College for Men
      Chennai, Tamil Nādu, India
    • Govt Arts College Melur
      • Department of Physics
      Mailore, Tamil Nādu, India
  • 2012
    • A.A.Government Arts College Musiri
      Musiri, Tamil Nādu, India
    • Srimad Andavan Arts & Science College
      Tiruchchināppalli, Tamil Nādu, India