WHAT IS THE PREFERRED STRUCTURE OF THE SINGLET CYCLOPENTADIENYL CATION

Authors
GLUKHOVTSEV MN REINDL B SCHLEYER PVR
Citation
Mn. Glukhovtsev et al., WHAT IS THE PREFERRED STRUCTURE OF THE SINGLET CYCLOPENTADIENYL CATION, Mendeleev communications, (3), 1993, pp. 100-102
Citations number
19
Categorie Soggetti
Chemistry
Journal title
Mendeleev communications → ACNP
ISSN journal
09599436
Issue
3
Year of publication
1993
Pages
100 - 102
Database
ISI
SICI code
0959-9436(1993):3<100:WITPSO>2.0.ZU;2-R
Abstract
Pseudorotation of the singlet cyclopentadienyl cation (a C2v 'ethylene '-type structure 2) proceeds through the 'allylic'-type C2v singlet 3 as the transition state with an extremely low barrier [0.09] kcal mol- 1 at MP4SDTQ/6-31G(2d,p)//MP2(full)/6-13G] and the C5H5+ nuclear conf iguration oscillates among the degenerate C2v minima 2,2a,2b, etc.