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Roesky’s Ketone: Structure, Aromaticity and Reactivity
Author(s) -
Van Droogenbroeck Joris,
Tersago Karla,
Van Alsenoy Christian,
Aucott Stephen M.,
Milton Heather L.,
Woollins J. Derek,
Blockhuys Frank
Publication year - 2004
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200400361
Subject(s) - aromaticity , chemistry , reactivity (psychology) , ketone , crystal structure , basis set , computational chemistry , dipole , density functional theory , crystal (programming language) , molecule , crystallography , organic chemistry , pathology , computer science , programming language , medicine , alternative medicine
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. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
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