Equilibrium structure of gas phase o-benzyne

Peter Groner, Stephen G Kukolich

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

An equilibrium structure has been derived for o-benzyne from experimental rotational constants of seven isotopomers and vibration-rotation constants calculated from MP2 (full)/6-31G(d) quadratic and cubic force fields. In the case of benzene, this method yields results that are in excellent agreement with those obtained from high quality ab initio force fields. The ab initio-calculated vibrational averaging corrections were applied to the measured A0, B0 and C0 rotational constants and the resulting experimental, near-equilibrium, rotational constants were used in a least squares fit to determine the approximate equilibrium structural parameters. The C-C bond lengths for this equilibrium structure of o-benzyne are, beginning with the formal triple bond (C1-C2): 1.255, 1.383, 1.403 and 1.405 Å. The bond angles obtained are in good agreement with most of the recent ab initio predictions.

Original languageEnglish (US)
Pages (from-to)178-181
Number of pages4
JournalJournal of Molecular Structure
Volume780-781
Issue numberSPEC. ISS.
DOIs
StatePublished - Jan 3 2006

Fingerprint

Bond length
Benzene
Gases
vapor phases
Vibration
Least-Squares Analysis
field theory (physics)
benzene
vibration
benzyne
predictions

Keywords

  • Benzyne
  • Microwave
  • Structure
  • Vibrational averaging

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Materials Science (miscellaneous)

Cite this

Equilibrium structure of gas phase o-benzyne. / Groner, Peter; Kukolich, Stephen G.

In: Journal of Molecular Structure, Vol. 780-781, No. SPEC. ISS., 03.01.2006, p. 178-181.

Research output: Contribution to journalArticle

Groner, Peter ; Kukolich, Stephen G. / Equilibrium structure of gas phase o-benzyne. In: Journal of Molecular Structure. 2006 ; Vol. 780-781, No. SPEC. ISS. pp. 178-181.
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