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

Authors(1):

K. Parimala
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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.

K. Parimala

UV-Vis, HF, PTIS

  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 Print ISSN Online ISSN
2017-02-28 2395-1990 2394-4099
Page(s) Manuscript Number   Publisher
117-119 IJSRSET173110   Technoscience Academy

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.
URL : http://ijsrset.com/IJSRSET173110.php