A nonplanar cyclic minimum-energy structure of singlet C9

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

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


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
Issue number6
StatePublished - 1994

ASJC Scopus subject areas

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


Dive into the research topics of 'A nonplanar cyclic minimum-energy structure of singlet C9'. Together they form a unique fingerprint.

Cite this