Vibrational spectral investigations of the FT-IR and FT-Raman spectra and DFT study on 2, 3-pyarazine dicarboxamide

Authors

  • T. Rajalakshmy  Department of Physics and research centre, Scott Christian College, Nagercoil, India
  • S. Saravanan  PG and Research Department of Physics, National College (Autonomous), Tiruchirappalli, India
  • D. Henry Raja  Centre for research, Department of Physics, A A Government Arts College, Musiri, Tiruchirappalli, India
  • V. Balachandran  

Keywords:

Vibrational spectra, DFT calculations, HOMO-LUMO, DOS Spectrum, MEP Surface

Abstract

In this work vibrations Spectral analysis on The solid of 2,3-pyarazine dicarboxamide have been investigated both the experimental and theoretical vibration data indicated the presence of variable functional groups with the total of molecule the equilibrium geometry, bonding features, harmonic vibration frequency.IR and Raman intensities have been calculated with the help of density functional theory methods. The assignments of vibration spectra have been carried out the normal co-ordinates analysis following the scaled quantum mechanical force field calculations. The First hyperpolarizability (btot) of the novel molecules system and related properties (µ, ? and D?) are calculated using B-3LYP/6 -31+G (d) and B3LYP/6-311++G (d, p) method on the finite-field approach. The calculated HOMO and LOMO energies show that charger transfer occurs within the molecule. Information about the size shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping elections density is surface With molecular electrostatics potential (MEP).

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International Journal of Scientific Research in Science and Technology

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Published

2018-04-30

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Volume 4, Issue 5, March-April-2018

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Research Articles

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[1]
T. Rajalakshmy, S. Saravanan, D. Henry Raja, V. Balachandran, " Vibrational spectral investigations of the FT-IR and FT-Raman spectra and DFT study on 2, 3-pyarazine dicarboxamide, International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011, Volume 4, Issue 5, pp.1844-1847, March-April-2018.