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 configuration oscillates among the degenerate C2v minima 2,2a,2b, etc.
Document Type:
Article
Language: English
Citation:
M. N. Glukhovtsev, B. Reindl, P. Schleyer, “What is the Preferred Structure of the Singlet Cyclopentadienyl Cation?”, Mendeleev Commun., 3:3 (1993), 100–102
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