Is the most stable gas-phase isomer of the benzenium cation a face-protonated π-complex?
AuthorGlukhovtsev, M. N.
Nicolaïdes, Andrew N.
SourceJournal of the Chemical Society, Chemical Communications
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The recent suggestion, based on gas-phase experimental data, that the most stable isomer of protonated benzene has a face-protonated π-complex structure is not supported by our detailed computations which indicate that the π-complex is a second-order saddle point on the potential energy surface, lying 199 kJ mol-1 higher in energy than the well-established C 2v σ-protonated structure.