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

✍ Scribed by A.C. Fantoni; Walther Caminati; Paolo G. Favero

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 175 KB
• Volume: 176
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1996.0097

✦ Synopsis

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 D 01 Å 18 953.0(7) MHz between the O / and O 0 states of the A sublevel. The spacings between the E and A levels related to the methyl group internal rotation are D AE Å 295(2) and 291(3) MHz for the O / and O 0 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 initio calculations.