Microwave spectrum of (CH3)3CCN-SO3

Galen Sedo, Kenneth R. Leopold

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Eight rotational transitions of the complex (CH3) 3CCN-SO3 have 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 SO3 and (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 the 14N 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.

Original languageEnglish (US)
Pages (from-to)135-138
Number of pages4
JournalJournal of molecular spectroscopy
Volume262
Issue number2
DOIs
StatePublished - Aug 2010

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation (Grant # CHE 0514256 ), the donors of the Petroleum Research Fund, administered by the American Chemical Society, and the Minnesota Supercomputer Institute.

Keywords

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

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