Microwave spectrum of (CH3)3CCN-SO3

  • Sedo G
  • Leopold K
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Abstract

Eight rotational transitions of the complex (CH3)3CCN-SO3have been recorded using pulsed-nozzle Fourier transform microwave spectroscopy and a series of ab initio calculations has been performed. The complex is a symmetric top with free or nearly free internal rotation of the SO3and (CH3)3CCN subunits. The nitrogen-sulfur bond distance is determined to be 2.394(19) . Calculations at the MP2/aug-cc-pVTZ level/basis, which are in excellent agreement with the experimental results, give a binding energy of 11.0 kcal/mol relative to (CH3)3CCN and SO3. Physical properties of the system, including N-S bond length, N-S-O angle, binding energy, and the degree of electron transfer (obtained from Townes and Dailey analysis of the14N nuclear quadrupole coupling constant) are compared with those of similar complexes. The proton affinity of the base is a useful parameter for ordering complexes in the series. © 2010 Elsevier Inc. All rights reserved.

Author-supplied keywords

  • Donor-acceptor complex
  • Microwave spectrum
  • Sulfur trioxide
  • Trimethylacetonitrile

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