A nonplanar cyclic minimum-energy structure of singlet C9

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

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

The second order Muller- Plesset (MP2) perturbation treatment with the 6-31G* basis set was applied to cyclic singlet structures of C9. It has been found that the minimum is a Cs nonplanar structure located only about 26 kj mol’1above the related linear structure. The finding was further confirmed at the MP2/DZP and MP2/6-311G* levels (although with the MP2 frozen-core option only). Two other low-energy saddle points of C2v symmetry are reported and some results for the regular ring. The Cs minimum should easily undergo an inversion. The analytically computed MP2/6-31G* frequencies of the Cs structure are probably influenced by an artefact of the method. Relation to the available observed data is discussed.

Original languageEnglish (US)
Pages (from-to)1489-1496
Number of pages8
JournalMolecular Physics
Volume81
Issue number6
DOIs
StatePublished - 1994

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

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    Slanina, Z., Lee, S. L., François, J. P., Kurtz, J., Adamowicz, L., Smigel, M., & Slanina, Z. (1994). A nonplanar cyclic minimum-energy structure of singlet C9 Molecular Physics, 81(6), 1489-1496. https://doi.org/10.1080/00268979400101021