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Inversion of the C8 non-planar ring

✍ Scribed by Z. Slanina; S.-L. Lee; J.-P. François; J. Kurtz; L. Adamowicz

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
440 KB
Volume
223
Category
Article
ISSN
0009-2614

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✦ Synopsis

Inversion of the recently reported non-planar cyclic minimum-energy structure of Cs ( DZd symmetry) is studied by means of the second-order Mrxller-Plesset perturbation treatment with the 6-31G* basis set. Two new planar cyclic saddle points have been found, possessing D4s and Czh 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 DX minumum. Calculated harmonic vibrational frequencies for the activated complex Czh are presented.

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