Abstract
AbstractThe 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. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
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