Vibrational (UV and NMR) Analysis of 4-(Trifluoromethoxy) benzylbromide by Density Functional Theory Calculations

Authors

  • S.P. Saravanan  
  • A. Sankar  
  • K. Parimala  

Keywords:

TMB, NMR, LSDA.

Abstract

The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) with the experimental findings for 4-(Trifluoromethoxy) benzylbromide (TMB). 13C and 1H NMR chemical shifts results were also compared with the experimental values. Both UV and NMR shielding values calculated using LSDA method with 3-21G basis set.

References

  1. Wade L G, Advanced Organic Chemistry, fourth ed., Wiley, New York, 1992.
  2. Furnell B S, Vogel' Text Book of Practical Organic Chemistry, fifth ed., Ongman Widely, New York, 1989.
  3. Perdew J P, Burke K, Ernzerhof M, Quantum Monte Carlo Calculations for a Large Number of Bosons in a Harmonic Trap, Physical Review Letters-77, 1996, pp.3865-3868.
  4. Vijay Solomon R, Jagadeesan R, Angelin Vedha S, Venuvanalingam P, A DFT/TDDFT modelling of bithiophene azo chromophores for optoelectronic applications Dyes and Pigments-100, 2014, pp.261-268.
  5. Kalinowski H O, Berger S, Braun S, Carbon-13 NMR Spectroscopy, John Wiley & Sons, Chichester, 1988.

International Journal of Scientific Research in Science, Engineering and Technology

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Published

2017-08-31

Issue

Volume 3, Issue 5, July-August-2017

Section

Research Articles

License

Copyright (c) IJSRSET

Creative Commons License

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

How to Cite

[1]
S.P. Saravanan, A. Sankar, K. Parimala, " Vibrational (UV and NMR) Analysis of 4-(Trifluoromethoxy) benzylbromide by Density Functional Theory Calculations, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 3, Issue 5, pp.296-299 , July-August-2017.