Inversion of the C8 non-planar ring

Z. Slanina, S. L. Lee, J. P. François, J. Kurtz, Ludwik Adamowicz

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Inversion of the recently reported non-planar cyclic minimum-energy structure of C8 (D2d symmetry) is studied by means of the second-order Møller-Plesset perturbation treatment with the 6-31G* basis set. Two new planar cyclic saddle points have been found, possessing D4h and C2h symmetry and exhibiting two and one imaginary frequencies, respectively. The former and the latter saddle point are located 71 and 54 kJ/mol, respectively, above the D2d minumum. Calculated harmonic vibrational frequencies for the activated complex C2h are presented.

Original languageEnglish (US)
Pages (from-to)397-401
Number of pages5
JournalChemical Physics Letters
Volume223
Issue number5-6
DOIs
StatePublished - Jul 1 1994

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Vibrational spectra
saddle points
inversions
rings
symmetry
harmonics
perturbation
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Slanina, Z., Lee, S. L., François, J. P., Kurtz, J., & Adamowicz, L. (1994). Inversion of the C8 non-planar ring. Chemical Physics Letters, 223(5-6), 397-401. https://doi.org/10.1016/0009-2614(94)00499-4

Inversion of the C8 non-planar ring. / Slanina, Z.; Lee, S. L.; François, J. P.; Kurtz, J.; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 223, No. 5-6, 01.07.1994, p. 397-401.

Research output: Contribution to journalArticle

Slanina, Z, Lee, SL, François, JP, Kurtz, J & Adamowicz, L 1994, 'Inversion of the C8 non-planar ring', Chemical Physics Letters, vol. 223, no. 5-6, pp. 397-401. https://doi.org/10.1016/0009-2614(94)00499-4
Slanina, Z. ; Lee, S. L. ; François, J. P. ; Kurtz, J. ; Adamowicz, Ludwik. / Inversion of the C8 non-planar ring. In: Chemical Physics Letters. 1994 ; Vol. 223, No. 5-6. pp. 397-401.
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