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

Authors(3) :-L. F. A. Amirtharaj, S. Manivel, M. Arivazhagan

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.

Authors and Affiliations

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

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

    1. H.Z. Streicher, P.A. Gabow, A.H. Moss, D. Kono, W.D. Kaehny, Syndromes of toluene sniffing in adults, Ann. Intern. Med. 94(6) (1981) 758, PMID 7235417.
    2. G. Devathasan, D. Low, P.C. Teoch, S.H. Wan, P.K. Wong, Complications of Chronicglue (toluene) abuse in adolescents, Aust. N.Z.J. Med. 14(1) (1984) 39, PMID 6087782.
    3. B.S. Furnell, et al., Vogel’s Text book of Practical Organic Chemistry, Fifth ed., Longman/Wiley, New York, 1989.
    4. L.G. Wade, Organic Chemistry, 5th Ed., Prentice Hall, New Jersey, 2003, p. 871.
    5. P.B. Nagabalasubramanian, S. Periandy, S. Mohan, M. Govindarajan, Spectrochim. Acta A 73 (2009) 277.
    6. G. Fogarasi, P. Pulay, J.R. Durig (Eds.), Vibrational Spectra and Structure, Vol. 14, Elsevier, Amsterdam, 1985.
    7. N. Sundaraganesan, S. Ilakiamani, H. Saleem, P.M. Wojiciechowski,
      D. Minchalska, Spectrochim. ActaA 61 (2005) 2995.
    8. N.C. Handy, C.W. Murray, R.D. Amos, J. Phys. Chem. 97 (1993) 4392.
    9. P.J. Stephens, F.J. Devlin, C.F. Chavalowski, M.J. Frisch, J. Phys. Chem. 98 (1994) 11623.
    10. F.J. Devlin, J.W. Finley, P.J. Stephens, M.J. Frish, J. Phys. Chem. 99 (1995) 16883.
    11. S.Y. Lee, B.H. Boo, Bull. Kor. Chem. Soc. 17 (1996) 760.
    12. P.B. Nagabalasubramanian, S.Periandy, S. Mohan, Spectrochim. ActaA 77 (2010) 150.
    13. N. Sundaraganesan, B. Dominic Joshua, Spectrochim. ActaA 68 (2007) 771.
    14. J.H.S. Green, H.A. Lauwers, Spectrochim. Acta A 27 (1971) 817.
    15. J. Tomkinson, Spectrochim. ActaA 77 (2010) 539.
    16. N. Fuson, C. Garrigou - Lagrange, M.L. Josien, Spectrochim. ActaA 16 (1960) 106.
    17. S. Ramalingam, S. Periandy, B. Narayanan, S. Mohan, Spectrochim. Acta
      A 76 (2010) 84.
    18. J.K. Wilmshust, H.J. Bernstein, Can. J. Chem. 35 (1957) 911.
    19. M.A. Kovener, A.M. Bogomolov, Spectrochim. Acta 5 (1958) 134.
    20. Z. Zhou, Spectrochim. Acta A 58 (2002) 1553.
    21. M.J. Frisch, G.W. Trucks, H.B. Schlegal, G.E. Scuseria, M.A. Robb,
      J.R. Cheesman, V.G. Zakrzewski, J.A. Montgomerg, Jr., R.E. Stratmann,
      J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain,
      O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci,
      C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malich, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stetanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng,
      A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen,
      M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle,
      J.A. Pople, GAUSSIAN 09, Revision A 11.4, Gaussian, Inc, Pittsburgh PA, 2009.
    22. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, A. Vargha, J. Am. Chem. Soc. 105 (1983) 7037.
    23. G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093.
    24.  (a) T.Sundius, J.Mol. Struct, 218 (1990) 321.
    25. (b). MOLVIB (V.7.0):

Calculation of Hormonic Force Fields and Vibrational Modes of Molecules

    , QCPE program No.807 (2002).
  1.  T. Sundius, Vib.Spectrosc. 29 (2002) 89.
  2. I. Sidir, Y. G. Sidir, M. Kumalar, E. Tasal. J. Mol. Struc. 964 (2010) 134.
  3. G.Varsanyi.Assignments for Vibrational Spectraof Seven Hundred Benzene Derivatives, Vols. 1 and 2, Academiai Kiado: Budapest. 1973.
  4. D.N. Sathyanarayana, Vibrational Spectroscopy - Theory and Applications, second ed., New Age International (P) Limited Publishers, New Delhi, 2004.
  5. G Socrates, Infrared and Raman Characteristic Group Frequencies, Tables and Charts (Wiley Chichester), 2001.
  6. P.B. Nagabalasubramanian, S. Periandy, S. Mohan, M. Govindarajan, Spectrochim. Acta 73A (2009) 277–280.
  7. B.S. Yadav, Israt Ali, Pradeep Kumar & Preeti Yadav, Indian j. Pure & App. Phys., 5(2007)979
  8. C.S. Hiremata, J.Yenagi, J.Tonnavar, Spectrochim Acta 68A,(2007) 710.
  9. Y.-X. Sun, Q.-L. Hao, Z.-X. Yu, W.-J. Jiang, L.-D. Lu, X. Wang, Spectrochim., Acta A 73 (2009) 892.
  10. M. Arivazhagan, V. Krishnakumar, R. John Xavier, G. Illango, V. Balachandran, Spectrochimica, Acta Part A 72 (2009) 941.
  11. A.B. Raschi, E. Romano, Spectrochim. Acta A 77 (2010) 497.
  12. Y.Atlay, D.Avii, A. Basaoglu, Struct. Chem.19 (2008) 239

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Publication Details

Published in : Volume 4 | Issue 8 | May-June 2018
Date of Publication : 2018-06-30
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 371-380
Manuscript Number : IJSRSET184877
Publisher : Technoscience Academy

Print ISSN : 2395-1990, Online ISSN : 2394-4099

Cite This Article :

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.
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