M. Bakavoli, F. Moeinpour, Arezoo Sardashti-Birjandi
Mar 1, 2013
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Influential Citations
5
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Journal
Journal of Heterocyclic Chemistry
Abstract
Reaction of 4-chlorobenzonitrile oxide () which was generated in situ with acrylo nitrile (3), vinyl acetate () and allyl bromide () as dipolarphile afforded the new cycloadducts , , and compounds, respectively. Reactivity and regiochemistry of these reactions were investigated using activation energy calculations and density functional theory-based reactivity indexes. The theoretical 13C NMR chemical shifts of the cycloadducts which were obtained by gauge-invariant atomic orbital method were comparable with the observed values.