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What is the Preferred Structure of the Singlet Cyclopentadienyl Cation?

Mikhail Nikolaevich Glukhovtsev 1
Mikhail Nikolaevich Glukhovtsev
, 
Bernd Reindl 1
Bernd Reindl
, 
Paul von Rague Schleyer 1
Paul von Rague Schleyer
10.1070/MC1993v003n03ABEH000242
Published 1993-06-30
Communication , Volume 3, Issue 3, 100-102
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Glukhovtsev M. N., Reindl B., Schleyer P. V. R. What is the Preferred Structure of the Singlet Cyclopentadienyl Cation? // Mendeleev Communications. 1993. Vol. 3. No. 3. pp. 100-102.
GOST all authors (up to 50) Copy
Glukhovtsev M. N., Reindl B., Schleyer P. V. R. What is the Preferred Structure of the Singlet Cyclopentadienyl Cation? // Mendeleev Communications. 1993. Vol. 3. No. 3. pp. 100-102.
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TY - JOUR
DO - 10.1070/MC1993v003n03ABEH000242
UR - https://mendcomm.colab.ws/publications/10.1070/MC1993v003n03ABEH000242
TI - What is the Preferred Structure of the Singlet Cyclopentadienyl Cation?
T2 - Mendeleev Communications
AU - Glukhovtsev, Mikhail Nikolaevich
AU - Reindl, Bernd
AU - Schleyer, Paul von Rague
PY - 1993
DA - 1993/06/30
PB - Mendeleev Communications
SP - 100-102
IS - 3
VL - 3
ER -
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@article{1993_Glukhovtsev,
author = {Mikhail Nikolaevich Glukhovtsev and Bernd Reindl and Paul von Rague Schleyer},
title = {What is the Preferred Structure of the Singlet Cyclopentadienyl Cation?},
journal = {Mendeleev Communications},
year = {1993},
volume = {3},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.1070/MC1993v003n03ABEH000242},
number = {3},
pages = {100--102},
doi = {10.1070/MC1993v003n03ABEH000242}
}
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Glukhovtsev, Mikhail Nikolaevich, et al. “What is the Preferred Structure of the Singlet Cyclopentadienyl Cation?.” Mendeleev Communications, vol. 3, no. 3, Jun. 1993, pp. 100-102. https://mendcomm.colab.ws/publications/10.1070/MC1993v003n03ABEH000242.

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.

References

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We thank P. Buzek for this computation.