Structure, bonding, aromaticity and reactivity of Roesky's sulfoxide

The molecular and crystal structure of 1-oxo-1,2,4,3,5-trithiadiazole () has been studied experimentally by the determination of the crystal structure and theoretically at the DFT/B1B95/aug-cc-pVTZ level of theory. The combination of the geometrical data with a number of properties of the title comp...

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Bibliographic Details
Published in:Dalton transactions : an international journal of inorganic chemistry 2007-01 (40), p.4529-4535
Main Authors: Tersago, Karla, Matuska, Vit, Van Alsenoy, Christian, Slawin, Alexandra M Z, Woollins, J Derek, Blockhuys, Frank
Format: Article
Language:English
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Summary:The molecular and crystal structure of 1-oxo-1,2,4,3,5-trithiadiazole () has been studied experimentally by the determination of the crystal structure and theoretically at the DFT/B1B95/aug-cc-pVTZ level of theory. The combination of the geometrical data with a number of properties of the title compound, consisting of orbital topologies, Hirshfeld charges and bond orders, aromaticity parameters and Fukui functions, led to a description of its structure, aromaticity and reactivity. In addition, the nature of the long sulfur-sulfur bond has been investigated. The bands in newly recorded infrared and Raman spectra have been assigned to the normal vibrations of the molecule, based on calculated vibrational data. The results of theoretical calculations of the 14N NMR chemical shifts have been compared to the experimentally obtained shifts.
ISSN:1477-9226
1477-9234
DOI:10.1039/b706659g