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Structural analysis of 4-(Trifluoromethyl) Phenylacetonitrile : FT-IR, FT-Raman and NMR Approaches

Authors(4) :-D. Gnanasoundar Iraiyadian, S. Joseph Vedhagiri, M. Govindarajan, K. Parimalad

In the present work, 4-(Trifluoromethyl)phenylacetonitrile (4TFMNB) has been characterized by FT-IR, FT-Raman and NMR (13C and 1H) analysis. Most of the vibrational assignments of FT-IR and FT-Raman spectra predicted using density functional theory (DFT) approach match well with the experimental findings. The 13C and 1H NMR chemical shifts of the molecules are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.
D. Gnanasoundar Iraiyadian, S. Joseph Vedhagiri, M. Govindarajan, K. Parimalad
FT-IR, FT-Raman, NMR, DFT
  1. Nikam P.S, Shirsat L, Hasan M, J Chem Eng Data, 43 (1998) 732.
  2. Sandhu J.S, Singh A, J Chem Thermodyn. 24 (1992) 81.
  3. Aralguppi M.I, Jadar C.V, Aminabhavi T.M, J Chem Eng Data, 44 (1999) 216.
  4. Nikam P.S, Jagdale B.S, Sawant A.B, Hasan M, J Chem Eng Data, 45 (200) 214.
  5. Frisch M.J., Nielsen A.B., Holder A.J., Gaussview user’s manual, Gaussian Inc., Pittsburgh, PA, 2009.
  6. Becke A.D., J. Chem. Phys. 98 (1993) 5648.
  7. Lee C, Yang W, Parr R.C, Phys. Rev. B 37 (1998) 785.
  8. Sundius T, Vib. Spectrosc. 29 (2002) 89.
  9. MOLVIB (V.7.0): Calculation of Harmonic Force Fields and Vibrational Modes of Molecules, QCPE Program No. 807, 2002.
  10. Young D.C, Computational Chemistry: A Practical guide for applying Techniques to Real world Problems (Electronic), John Wiley and Sons Inc., New York, 2001.
  11. Sundaraganesan N, IIlakiamani S, Saleem H, Wojciechowski P.M, Michalska D, Spectrochim. Acta 61A (2005) 2995.
  12. Keresztury G, Chalmers J.M, Griffiths P.R (Eds.), Raman Spectroscopy: Theory in Hand Book of Vibrational Spectroscopy, John Wiley & Sons Ltd., New York, 2002; 1.??
  13. Keresztury G, Holly S, Besenyei G, Varga J, Wang A.Y, Durig J.R, Spectrochim. Acta A, 49 (1993) 2007. The Handbook of Infrared Raman spectroscopy Characteristic Frequencies of Organic Molecules, Academic Press, Boston, MA 1991.
  14. Sathyanarayana D.N, Vibrational Spectroscopy - Theory and Applications, Second ed. New Age International (P) Limited Publishers, New Delhi, 2004.
  15. Socrates G, Infrared and Raman, Characteristics Group Frequencies, 3rd edition, Wiley, New York, 2001.
  16. Dani V.R, Organic Spectroscopy, Tata-McGraw Hill Publishing Company, New Delhi, 139, 1995.
  17. Silverstein R.M, Clayton Basseler G, Morrill T.C, Spectrometric identification of Organic Compounds, John Wiley and Sons, New York, 1991.
  18. Balachandran V, Parimala K, Spectrochem. acta A 102 (2013) 30.
  19. Fernandez L.E, Benaltabef A, Navarro A, Fernandez Gomez M, Varetti E.L, Spectrochim. Acta A 56 (2000) 1101.
  20. Fernandez L.E, Ben Altabet A, Varetti E.L, J. Mol. Struct. (2002) 612.
Publication Details
  Published in : Volume 4 | Issue 5 | March-April 2018
  Date of Publication : 2018-03-30
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 346-352
Manuscript Number : IJSRST1841315
Publisher : Technoscience Academy
PRINT ISSN : 2395-6011
ONLINE ISSN : 2395-602X
Cite This Article :
D. Gnanasoundar Iraiyadian, S. Joseph Vedhagiri, M. Govindarajan, K. Parimalad, "Structural analysis of 4-(Trifluoromethyl) Phenylacetonitrile : FT-IR, FT-Raman and NMR Approaches", International Journal of Scientific Research in Science and Technology(IJSRST), Print ISSN : 2395-6011, Online ISSN : 2395-602X, Volume 4, Issue 5, pp.346-352, March-April-2018.
Journal URL : http://ijsrst.com/IJSRST1841315

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