Spectral Investigations and Ab Initio Hartree-Fock Study of P-Toluenesulfonyl Isocyanate

Authors(1) :-K. Parimala

The molecular structure, electronic spectrum (UV-Vis) and NMR spectra (13C and 1H) of p-Toluenesulfonyl isocyanate (PTIS) have been studied by Hartree-Fock (HF) method with 6-311++G** basis set. The present calculations reproduce the both experimental spectral characteristics of the PTIS.

Authors and Affiliations

K. Parimala
Department of Physics, Shrimati Indira Gandhi College, Trichy, Tamil Nadu, India


  1. http://in.wikipedia.org/wiki/Toluenesulfonyl isocyanate.
  2. http://www.chemicalland21.com/p-Toluenesulfonyl isocyanate.
  3. J. Frisch et al., Gaussion 09 Program, Gaussian, Inc., Wallingford, CT, 2004.
  4. Duchfield, J. Chem. Phys. 56 (1972): 5688–5691.
  5. Wolinski, J.F. Hinton, P. Pulay, J. Am. Chem. Soc. 112 (1990): 8251–8260.
  6. A. Cotton, C.W. Wilkinson, Advanced Inorganic Chemistry, 3rd ed. Interscience Publisher, New York, 1972.
  7. O. Kalinowski, S. Berger and S. Braun, Carbon-13 NMR spectroscopy, John Wiley & Sons, Chichester, 1988.
  8. K. Pihlaja, E. Kleinpeter (Eds.), Carbon-13 chemical shifts in Structural and Sterochemical Analysis, VCH Publishers, Deerfield Beach,          1994.

Publication Details

Published in : Volume 3 | Issue 1 | January-February 2017
Date of Publication : 2017-02-28
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 117-119
Manuscript Number : IJSRSET173110
Publisher : Technoscience Academy

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

Cite This Article :

K. Parimala, " Spectral Investigations and Ab Initio Hartree-Fock Study of P-Toluenesulfonyl Isocyanate, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 3, Issue 1, pp.117-119, January-February-2017.
Journal URL : http://ijsrset.com/IJSRSET173110

Article Preview