IS THE MOST STABLE GAS-PHASE ISOMER OF THE BENZENIUM CATION A FACE-PROTONATED PI-COMPLEX

Authors
GLUKHOVTSEV MN PROSS A NICOLAIDES A RADOM L
Citation
Mn. Glukhovtsev et al., IS THE MOST STABLE GAS-PHASE ISOMER OF THE BENZENIUM CATION A FACE-PROTONATED PI-COMPLEX, Journal of the Chemical Society, Chemical Communications, (22), 1995, pp. 2347-2348
Citations number
30
Categorie Soggetti
Chemistry
Journal title
Journal of the Chemical Society, Chemical Communications → ACNP
ISSN journal
00224936
Issue
22
Year of publication
1995
Pages
2347 - 2348
Database
ISI
SICI code
0022-4936(1995):22<2347:ITMSGI>2.0.ZU;2-K
Abstract
The recent suggestion, based on gas-phase experimental data, that the most stable isomer of protonated benzene has a face-protonated pi-comp lex structure is not supported by our detailed computations which indi cate that the pi-complex is a second-order saddle point on the potenti al energy surface, lying 199 kJ mol(-1) higher in energy than the well -established C-2v sigma-protonated structure.