title: The polar mechanism for the nitration of benzene with nitronium ion: ab initio structures of intermediates and transition states.
abstract: 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 complex (sig1) (via ts1), sig1 to sig2 (via ts2), and finally sig2 to the product (via ts3). Sig2 also connects to another isomeric σ complex sig3 (via sig23ts), which connects to sig4 (via sig34ts).
authors: Department of Chemistry and Biochemistry, Utah State University , Logan, Utah 84322-0300, United States.
authors: Vernon D
authors: VD
authors: Parker
authors: Tapas
authors: T
authors: Kar
authors: Donald
authors: D
authors: Bethell
mesh_terms: D001554:Benzene / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D009589:Nitrogen Oxides / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D007477:Ions; D009589:Nitrogen Oxides; D001554:Benzene