The SH Torsion Double Minimum Potential in Methylthioglycolate as Studied by Millimeterwave Free Jet Absorption Spectroscopy andab InitioInvestigations

The free jet absorption millimeterwave spectrum of methylthioglycolate has been investigated in the 60–78 GHz frequency range. Doublings due to two large-amplitude motions have been observed and analyzed. The two-minima potential associated with the SH group torsion generate a vibrational spacing Δ0...

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Bibliographic Details
Published in:Journal of molecular spectroscopy 1996-04, Vol.176 (2), p.364-368
Main Authors: Fantoni, A.C., Caminati, Walther, Favero, Paolo G.
Format: Article
Language:English
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Summary:The free jet absorption millimeterwave spectrum of methylthioglycolate has been investigated in the 60–78 GHz frequency range. Doublings due to two large-amplitude motions have been observed and analyzed. The two-minima potential associated with the SH group torsion generate a vibrational spacing Δ01= 18953.0(7) MHz between the O+and O−states of theAsublevel. The spacings between theEandAlevels related to the methyl group internal rotation are ΔAE= 295(2) and 291(3) MHz for the O+and O−states, respectively. Both the thiolic hydrogen and the sulfur atom are largely out of the plane, containing all the remaining heavy atoms. This is also in agreement with the 6-31 G**ab initiocalculations.
ISSN:0022-2852
1096-083X
DOI:10.1006/jmsp.1996.0097