The Polar Mechanism for the Nitration of Benzene with Nitronium Ion: Ab Initio Structures of Intermediates and Transition States

The nitration of benzene by nitronium ion in the gas phase has been re-examined. New features have been revealed; in particular, three transition states have been detected along the reaction coordinate. These have been shown by IRC analysis to connect an initially formed π complex (pi1) to a σ compl...

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Veröffentlicht in:	Journal of organic chemistry 2013-09, Vol.78 (18), p.9522-9525
Hauptverfasser:	Parker, Vernon D, Kar, Tapas, Bethell, Donald
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzene - chemistry Ions - chemistry Nitrogen Oxides - chemistry Quantum Theory
Online-Zugang:	Volltext
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