Spectroscopic, Hyperpolarizability and Optical Properties of N-benzyl-2-methyl-4-nitro aniline (BNA) Single Crystal

Authors

  • S.Attralarasan  Department of Physics, Loyola College, Chennai, India
  • J.Madhavan  Department of Physics, St. Joseph’s College (Autonomous), Tiruchirappalli, India
  • P.Christuraj  
  • M.Dinesh Raja  

Keywords:

BNA, B3LYP6-31 G (d, p), HOMO and LUMO, SHG, DFT, hyperpolarizability

Abstract

N-benzyl-2-methyl-4-nitro aniline (BNA) has been investigated with the help of B3LYP density functional theory with 6-31 G (d, p) basis set. Fourier transform infrared Spectrum identifies the various functional groups. The theoretical frequencies showed very good agreement with experimental values. Optical characterization was done by UV-Vis techniques. HOMO and LUMO energies were calculated which reveal the transfer of charge within the molecule. SHG and DFT calculations predicted first order hyperpolarizability of BNA as 0.225355 x 10-30esu, which suggests that the title compound is an attractive material for non-linear optical applications.

References

  1. Shen, Y.R.  The Principles of Nonlinear Optics, Wiley, New York, 1984.
  2. Yariv, A. Quantum Electronics, third ed., Wiley, New York, 1988.
  3. Dmitriev, V.G., Gurzadyan, G.G. and Nikogosyan, D.N., Handbook of Nonlinear Optical Crystals, second ed., Springer, Berlin, 1995.
  4. Mukamel, S., Principle of Nonliear Optical Spectroscopy, Oxford University Press, New York, 1995.
  5. Hashimoto, H., Okada, Y., Fujimura, H., Morioka, O., Sugihara, M., Okamoto, N. and Matsushima, R., Jpn. J. Appl. Phys. 36 (1997) 6754.
  6. Rao, R.V., Rao, C.P., Wegelius, E.K. and Rissanen, K., J. Chem. Crystallogr. 33 (2003) 139.
  7. Srinivasan, K., Sankaranarayanan, K., Thangavelu, S. and Ramasamy, P., J. Cryst. Growth 212 (2000) 246.
  8. Azariah, A.N., Hameed, A.S.H., Thenappan, T., Noel, M. and Ravi, G., Mater. Chem. Phys. 88 (2004) 90.
  9. Dey, D.K., Dey, S.P., Elmali, A., and Elerman, Y.,             J. Mol. Struct. 562 (2001)177.
  10. Jiang, M.H. and Fang, Q., Adv. Mater. 11 (1999) 1147.
  11. Clarkson, J., Smith, W.E., and Batchelder, D.N.,             J. Mol. Struct. 648 (2003) 203.
  12. Ivan, B. and George, K.F., J. Am. Soc. Chem. 86 (1964) 1671.
  13. Arivazhagan, M., Krishnakumar, V., John Xavier, R. Ilango, G. and Balachandran, V., Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Volume 72, Issue 5, June 2009, Pages 941-946.
  14. Varsányi, G. and Holly T. Faragó, S., Spectrochimica Acta Volume 19, Issue 3, March 1963, Pages 675-681.
  15. Sajan Jose, D., Abraham I. Hubert Joe, P., Jayakumar V.S., Aubard, J. and Faurskov Nielsen, O., Journal of Molecular Structure Volume 889, Issues 1–3, 29 October 2008, Pages 129-143.
  16. Bellamy L.J., and Pace, R.J., Spectrochimica Acta Part A: Molecular Spectroscopy Volume 28, Issue 10, October 1972, Pages 1869-1876.
  17. Zyss, J., and Chemla, D.S. Nonlinear Optical Properties of Organic Molecules and Crystals 1987, Pages 23–191.
  18. Satyam Priyadarshy, Michael J. herien and David           N. Beratan, J. Am. Chem. Soc., 1996, 118(6), 1504–1510.

International Journal of Scientific Research in Science and Technology

Downloads

Published

2017-12-15

Issue

Volume 3, Issue 11, November-December-2017

Section

Research Articles

License

Copyright (c) IJSRST

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

[1]
S.Attralarasan, J.Madhavan, P.Christuraj, M.Dinesh Raja, " Spectroscopic, Hyperpolarizability and Optical Properties of N-benzyl-2-methyl-4-nitro aniline (BNA) Single Crystal, International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011, Volume 3, Issue 11, pp.15-19, November-December-2017.