Roesky's Ketone, Structure aromaticity and Reactivity

J van Droogenbroeck, K Tersago, C van Alsenoy, HL Milton, John Derek Woollins, F Blockhuys

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

The molecular and crystal structure of the title compound, 5-oxo-1,3,2,4-dithiadiazole or Roesky's ketone (1), is studied experimentally by re-determining the crystal structure and theoretically by calculations at the density functional level of theory using an extended basis set. A comprehensive set of properties, consisting of orbital topologies, atomic charges, atomic and molecular dipoles, aromaticity parameters and Fukui functions of the title compound and a number of its constitutional isomers was calculated in order to formulate a description of its structure, its aromaticity and reactivity. (C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004.

Original languageEnglish
Pages (from-to)3798-3805
Number of pages8
JournalEuropean Journal of Inorganic Chemistry
DOIs
Publication statusPublished - 4 Oct 2004

Keywords

  • aromaticity
  • density functional theory
  • dithiadiazole
  • reactivity
  • X-ray diffraction
  • AB-INITIO
  • STOCKHOLDER CHARGES
  • POLYSULFUR NITRIDE
  • ELECTRON-DENSITY
  • HETEROCYCLES
  • S2N2CO

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