Gas phase structure and vibrational spectra of dimethoxysulfane (CH3O)2S

✍ Scribed by Edgar Baumeister; Heinz Oberhammer; Heinar Schmidt; Ralf Steudel

• Publisher: John Wiley and Sons
• Year: 1991
• Tongue: English
• Weight: 640 KB
• Volume: 2
• Category: Article
• ISSN: 1042-7163
• DOI: 10.1002/hc.520020605

✦ Synopsis

The vapor phase structure of ( C H 3 0 ) S [ I ] has been investigated by electron diffraction and ab initio MO calculations, which both result in a C2 symmetry for the most stable geometry, the C, conformer being less stable by about I2 Wlmol. The torsional barrier for rotation about one SO bond was calculated as 37 Wlmol (trans barrier). The geometrical parameters (electron diffraction) of the CL conformer are: dso = 162.5(2), dco = 142.6(3), d, = 110.5(7) pm, angles OSO = 103(1)", SOC = 115.9(4)", HCH = 109(1)", torsional angle COSO == 84(3)". Geometrical data calculated with 6-31G" basis set agree well with the diffraction data; calculated dipole moments 1.1 D (C,) and 3.3 D (Cs).

The infrared spectrum of gaseous (CH30)$ and the Raman spectra of liquid and solid (CH30),S are reported and have been almost fully assigned to the 27 fundamental vibrations.