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Rotational spectrum, structure and modeling of an isomer of the HCCH–OCS dimer

Chemical Physics Letters, ISSN: 0009-2614, Vol: 312, Issue: 5, Page: 357-361
1999
  • 20
    Citations
  • 0
    Usage
  • 5
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    20
    • Citation Indexes
      20
  • Captures
    5

Article Description

A second T-shaped isomer of the HCCH–OCS dimer has been observed by Fourier-transform microwave spectroscopy. This isomer has the OCS monomer interacting with the triple bond of the acetylene monomer through the sulfur atom, with a calculated center of mass separation, R CM, of 4.622(2) Å. The effects of nuclear spin statistics on the relative intensities of the transitions confirm the C 2v symmetry of the complex. The dipole moment, μ a =0.9516(8) D, indicates an induced moment of 0.24 D. The geometry is consistent with results from a semi-empirical model and ab initio calculations which suggest that this isomer is higher in energy than the near-parallel HCCH–OCS isomer.

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