Issue 22, 2004
From the journal:

Physical Chemistry Chemical Physics

Roesky’s ketone: a spectroscopic study

Karla Tersago,a   Joris Van Droogenbroeck,a   Christian Van Alsenoy,a   Wouter A. Herrebout,b   Benjamin J. van der Veken,b   Stephen M. Aucott,c   J. Derek Woollinsc  and  Frank Blockhuys*a  

* Corresponding authors

a University of Antwerp, Department of Chemistry, Universiteitsplein 1, Antwerpen, Belgium
E-mail: frank.blockhuys@ua.ac.be
Fax: +32-3-820-23-10

b University of Antwerp, Department of Chemistry, Groenenborgerlaan 171, Antwerpen, Belgium

c University of St. Andrews, Department of Chemistry, St. Andrews, UK

Abstract

We present a joint experimental-theoretical spectroscopic study of 5-oxo-1,3,2,4-dithiadiazole, also known as Roesky’s ketone. The theoretical results of a vibrational analysis, calculated at the DFT/B3LYP/6-311+G* level of theory, of the title compound have been compared with experimental data, consisting of Raman and IR frequencies in different phases, and the bands have been assigned to the normal vibrations of the molecule. Additionally, an analysis of the origin of the high intensity of the band assigned to the CO stretching mode was performed based on calculated stockholder charges and atomic dipoles. The results of theoretical calculations of the 13C and 14N NMR chemical shifts are compared to experimentally obtained shifts.

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Article information

DOI
https://doi.org/10.1039/B404880F
Article type
Paper
Submitted
01 Apr 2004
Accepted
02 Sep 2004
First published
29 Sep 2004

Phys. Chem. Chem. Phys., 2004,6, 5140-5144

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Roesky’s ketone: a spectroscopic study

K. Tersago, J. Van Droogenbroeck, C. Van Alsenoy, W. A. Herrebout, B. J. van der Veken, S. M. Aucott, J. Derek Woollins and F. Blockhuys, Phys. Chem. Chem. Phys., 2004, 6, 5140 DOI: 10.1039/B404880F

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