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


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


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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