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The unusual reactivity of benzene and monosubstituted benzenes towards tetracyanoethylene oxide: A theoretical study

AuthorsJiménez-Osés, Gonzalo ; Elguero, José ; García, José I.
Issue Date2009
PublisherRoyal Society of Chemistry (UK)
CitationNew Journal of Chemistry 33: 471- 478 (2009)
AbstractThe cycloaddition of tetracyanoethylene oxide (TCNEO) with benzene and benzene derivatives, and the subsequent evolution of the corresponding cycloadducts is theoretically investigated using DFT and highly correlated ab initio calculations. Both the relative reactivity of the different aromatic compounds, as well as the regioselectivity of the cycloaddition is explained in light of the theoretical study. Insights in the formation of arylmalononitriles, which gives potential synthetic applications to this process, are also offered. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2009.
Publisher version (URL)http://dx.doi.org/10.1039/b810220a
Identifiersdoi: 10.1039/b810220a
issn: 1144-0546
e-issn: 1369-9261
Appears in Collections:(IQM) Artículos
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