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

Authors(3) :-S.P. Saravanan, A. Sankar, K. Parimala

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.

Authors and Affiliations

S.P. Saravanan

A. Sankar

K. Parimala

TMB, NMR, LSDA.

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Publication Details

Published in : Volume 3 | Issue 5 | July-August 2017
Date of Publication : 2017-08-31
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 296-299
Manuscript Number : IJSRSET173474
Publisher : Technoscience Academy

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

Cite This Article :

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.
Journal URL : http://ijsrset.com/IJSRSET173474

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