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 mo–1 higher in energy than the well-established C2vσ-protonated structure.
M. N. Glukhovtsev, A. Pross, A. Nicolaides and L. Radom, J. Chem. Soc., Chem. Commun., 1995, 2347 DOI: 10.1039/C39950002347
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