Vibrational Spectroscopic Investigation, Homo-Lumo, Nlo, and NBO Analyses of Alpha, Alpha - Dibromo - M - Chloro Toluene

Authors

  • L. F. A. Amirtharaj  Department of Physics, Government Arts College, Karur, Tamilnadu, India
  • S. Manivel  Department of Physics, National College, Trichy, Tamilnadu, India
  • M. Arivazhagan  Department of Physics, Government Arts College, Trichy, Tamilnadu, India

Keywords:

FTIR, FT-Raman, alpha, alpha- dibromo –m- chloro toluene, NBO.

Abstract

The FTIR and FT-Raman spectra of alpha, alpha- dibromo –m- chloro toluene (AADMCT) have been recorded in the regions 4000-400cm-1 and 3500-400cm-1, respectively. Utilizing the observed FT-Raman and FTIR data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out and subsequently confirmed by total energy distribution (TEDs). In the calculations performed to determine the optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities. The first hyperpolarizability of the molecule have been calculated. The effects of frontier orbitals, HOMO and LUMO and the transition of electron density transfer have been discussed. The chemical interpretation of hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

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International Journal of Scientific Research in Science, Engineering and Technology

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Published

2018-06-30

Issue

Volume 4, Issue 8, May-June-2018

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Research Articles

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[1]
L. F. A. Amirtharaj, S. Manivel, M. Arivazhagan "Vibrational Spectroscopic Investigation, Homo-Lumo, Nlo, and NBO Analyses of Alpha, Alpha - Dibromo - M - Chloro Toluene" International Journal of Scientific Research in Science, Engineering and Technology (IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 4, Issue 8, pp.371-380, May-June-2018.