Is the most stable gas-phase isomer of the benzenium cation a face-protonated π-complex?
Date
1995Author
Glukhovtsev, M. N.Pross, A.
Nicolaïdes, Andrew N.
Radom, L.
Source
Journal of the Chemical Society, Chemical CommunicationsIssue
22Pages
2347-2348Google Scholar check
Metadata
Show full item recordAbstract
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.