Structure, characterization and DFT studies of 1,2- Dichloro-4-fluoro-5-Nitrobenzene

Authors(2) :-S. Seshadri, M. Padmavathy

The 1,2-Dichloro-4-fluoro-5-Nitrobenzene (DFNB) subjected to density functional theory (DFT) studies using B3LYP/6-31+G(d,p) method. Characterization was done by FT-IR, FT-Raman and NMR (13C and 1H) spectroscopic techniques. Molecular electrostatic potential (MEP) study was also determined.

Authors and Affiliations

S. Seshadri
Head & Associate professor in PG & Research Department of Physics, Urumu Dhanalakshmi College, Trichy, India
M. Padmavathy
Department of Physics, Shrimati Indira Gandhi College, Trichy, India


  1. V. Suryanarayana, A. Pavan Kumar, G. Ramana Rao, G.C. Pandey, Spectrochim. Acta 48A 1992: 1481.
  2. V. Krishnakumar, N. Jayamani, R. Mathammal, J. Raman Spectros. 40 2009: 936.
  3. P. Muralidhar Rao, G. Ramana Rao, J. Raman Spectros. 20 1989: 529.
  4. J. Clarkson, W. Ewen Smith, J. Mol. Struct. 655 2003: 413.
  5. D.K. Singh, S.K. Srivastava, B.P. Asthana, Vib. Spectros, 56 2011: 26.
  6. M.J. Frisch, A.B. Nielsen, A.J. Holder, Gaussview user’s manual, Gaussian Inc., Pittsburgh, PA, 2009.
  7. A.D. Becke, J. Chem. Phys. 98 1993: 5648.
  8. C. Lee, W. Yang, R.C. Parr, Phys. Rev. B 37 1998: 785.
  9. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, A. Vargha, J. Am. Chem. Soc. 105 1983: 7037.
  10. G. Fogarasi, P. Pulay, in: Durig J. R. (Ed.) Vibrational Spectra and Structure, Vol.14, Elsevier, Amsterdam, Chapter 3, 1985: 125.
  11. T. Sundius, Vib. Spectrosc. 29 2002: 89.
  12. MOLVIB (V.7.0): Calculation of Harmonic Force Fields and Vibrational Modes of Molecules, QCPE Program No. 807, 2002.
  13. D.C. Young, Computational Chemistry: A Practical guide for applying Techniques to Real world Problems (Electronic), John Wiley and Sons Inc., New York, 2001.
  14. N. Sundaraganesan, S. IIlakiamani, H. Saleem, P.M. Wojciechowski, D. Michalska, Spectrochim. Acta 61A 2005: 2995.
  15. G. Keresztury, J.M. Chalmers, P.R. Griffiths (Eds.), Raman Spectroscopy: Theory in Hand Book of Vibrational Spectroscopy, John Wiley & Sons Ltd., New York, 1 2002. 
  16. G. Keresztury, S. Holly, G. Besenyei, J. Varga, A.Y. Wang, J.R. Durig, Spectrochim. Acta A, 49 1993: 2007. 
  17. M. Karabacak, D. Karagoz, M. Kurt, Spectrochim. Acta 61A 2009: 2995.
  18. N. Sundaraganesan, S. Kalaichelvan, C. Meganathan, B. Dominic Joshua, J. Cornard, Spectrochim. Acta 71A 2008: 898.
  19. C. Muñoz-Caro, A. Niño, M.L. Senent, J.M. Leal, S. Ibeas, J. Org. Chem. 65 2000: 405- 410.
  20. S. Miertus, E. Scrocco, J. Tomasi, Theor. Chem. Acc. 103 2000: 343-345.
  21. P. Politzer, J. Murray, Theor. Chem. Acc. 108 2002: 134-142.
  22. D.C. Young, Computational Chemistry: A Practical Guide for Applying Techniques to RealWorld Problems (Electronic), John Wiley & Sons Inc., New York, 2001.
  23. G. Socrates, Infrared and Raman Characteristic Group Frequencies Tables and Charts, third ed., John Wiley and Sons, Chichester, 2001.
  24. J. Mohan, Organic Spectroscopy, Principles and Applications, second ed., New Age International Private Limited Publishers, New Delhi, 2001.
  25. K. Parimala, V. Balachandran, Spectrochim. Acta 81A 2011: 711-723.
  26. V. Krishnakumar, N. Prabavathi, S. Muthunatesan, Spectrochim. Acta 70A (2008) 991-996.
  27. N. Sundaraganesan, S. Ilakiamani, H. Saleem, P.M. Wojieehowski, D. Michalska, Spectrochim. Acta 61A (2005) 2995-3001.
  28. D.N. Sathyanarayana, Vibrational Spectroscopy Theory and Application, second ed., New Age International (P) Limited Publishers, New Delhi, 2004.
  29. S. George, Infrared and Raman Characteristics Group Frequencies Tables and Charts, third ed., Wiley, Chichester, 2001.
  30. V. Balachandran, K. Parimala, Spectrochim. Acta 102A 2013: 30-51.
  31. R.A. Kanna Rao, N. Syam Sunder, Spectrochim. Acta 49A 1993: 1691-1699.
  32. J. Mohan, Organic Spectroscopy Principles and Applications, Narosa Publishing House, New Delhi, 2000.
  33. Y. Erdogdu, M. Tahir Gulluoglu, M. Kurt, J. Raman Spectrosc. 40 2009: 1615-1623.
  34. N.F. Chamberlain, The Practice of NMR Spectroscopy with Spectra Structure Correlations for Hydrogen-1, Plenum Press, 1974.
  35. H.E. Gottlieb, V. kotlyar, A. Nudelman, J. Org. Chem. 62 1997: 7512-7515.
  36. I. Fleming, Frontier Orbitals and Organic Chemical Reactions, John Wiley and Sons, New York, 1976: pp. 5-27.

The new online CSS cleaner website allows you to organize style for websites.

Publication Details

Published in : Volume 4 | Issue 4 | March-April 2018
Date of Publication : 2018-04-30
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 190-199
Manuscript Number : IJSRSET1841432
Publisher : Technoscience Academy

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

Cite This Article :

S. Seshadri, M. Padmavathy, " Structure, characterization and DFT studies of 1,2- Dichloro-4-fluoro-5-Nitrobenzene, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 4, Issue 4, pp.190-199, March-April-2018.
Journal URL :

Article Preview