Roesky's Ketone, Structure aromaticity and Reactivity

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

doi:10.1002/ejic.200400361

Roesky's Ketone, Structure aromaticity and Reactivity

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

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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 language	English
Pages (from-to)	3798-3805
Number of pages	8
Journal	European Journal of Inorganic Chemistry
DOIs	https://doi.org/10.1002/ejic.200400361
Publication status	Published - 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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10.1002/ejic.200400361

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title = "Roesky's Ketone, Structure aromaticity and Reactivity",

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.",

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

author = "{van Droogenbroeck}, J and K Tersago and {van Alsenoy}, C and HL Milton and Woollins, {John Derek} and F Blockhuys",

year = "2004",

month = oct,

day = "4",

doi = "10.1002/ejic.200400361",

language = "English",

pages = "3798--3805",

journal = "European Journal of Inorganic Chemistry",

issn = "1434-1948",

publisher = "Wiley-Blackwell",

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TY - JOUR

T1 - Roesky's Ketone, Structure aromaticity and Reactivity

AU - van Droogenbroeck, J

AU - Tersago, K

AU - van Alsenoy, C

AU - Milton, HL

AU - Woollins, John Derek

AU - Blockhuys, F

PY - 2004/10/4

Y1 - 2004/10/4

N2 - 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.

AB - 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.

KW - aromaticity

KW - density functional theory

KW - dithiadiazole

KW - reactivity

KW - X-ray diffraction

KW - AB-INITIO

KW - STOCKHOLDER CHARGES

KW - POLYSULFUR NITRIDE

KW - ELECTRON-DENSITY

KW - HETEROCYCLES

KW - S2N2CO

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U2 - 10.1002/ejic.200400361

DO - 10.1002/ejic.200400361

M3 - Article

SN - 1434-1948

SP - 3798

EP - 3805

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

ER -

Roesky's Ketone, Structure aromaticity and Reactivity

Abstract

Keywords

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