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- W2000459056 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) Å. 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." @default.
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- W2000459056 date "2010-08-01" @default.
- W2000459056 modified "2023-09-27" @default.
- W2000459056 title "Microwave spectrum of (CH3)3CCN–SO3" @default.
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- W2000459056 doi "https://doi.org/10.1016/j.jms.2010.05.009" @default.
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