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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/9797

Title: Cycloaddition reactions of ICNO
Authors: Pasinszki, Tibor
Krebsz, Melinda
Issue Date: 2009
Citation: CHEMICAL PHYSICS LETTERS, 473(4-6). p. 343-347
Abstract: The mechanism and selectivity of cycloaddition reactions of iodonitrile oxide, ICNO, have been studied with theoretical methods for the first time using MR-AQCC coupled-cluster and B3LYP DFT methods. Calculations have predicted that the favoured ICNO dimerisation process is a multi-step reaction to diiodofuroxan involving dinitrosoethylene-like intermediates. The ICNO cycloaddition with nitriles and ethynyl derivatives is a synchronous process favouring the formation of 1,2,4-oxadiazole and 1,2-oxazole derivatives, respectively. The cycloaddition reactions of ICNO have been studied experimentally by generating ICNO from AgCNO and iodine. Diiodofuroxan is obtained, however, even at the presence of nitriles. (c) 2009 Elsevier B.V. All rights reserved.
Notes: [Pasinszki, Tibor; Krebsz, Melinda] Lorand Eotvos Univ, Inst Chem, Dept Inorgan Chem, H-1117 Budapest, Hungary. [Hajgato, Balazs] Vrije Univ Brussels, B-1050 Brussels, Belgium. [Hajgato, Balazs] Hasselt Univ, Dept SBG, B-3590 Diepenbeek, Belgium.
URI: http://hdl.handle.net/1942/9797
DOI: 10.1016/j.cplett.2009.03.078
ISI #: 000265908600025
ISSN: 0009-2614
Category: A1
Type: Journal Contribution
Validation: ecoom, 2010
Appears in Collections: Research publications

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