Q. Shen, R. Krisak, K. Hagen
Feb 15, 1995
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0
Influential Citations
11
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract Methyl chlorothioformate, CH 3 SC(O)Cl, has been investigated by using data from gas-phase electron diffraction (ED) and microwave spectroscopy (MW). The majority of the molecules (94(6)%) at 298 K have a planar syn form with a CSCO torsion angle of 0° (SC bond eclipsing the CO bond), but small amounts (6(6)%) of a planar anti form may also be present. The values obtained for bond distances ( r g ) valence angles (∠ α ) from the combined ED/MW investigation where results from ab initio molecular orbital calculations ( HF 6-31 G ∗ ) are used as constraints are: r( CH ) = 1.104(14) A , r( CO ) = 1.191(3) A , r( OCS ) = 1.751(8) A , r( CCl ) = 1.787(12) A , r( SCH 3 ) = 1.812(8) A , ∠SCO = 127.9(15)°, ∠SCCl = 109.2(28)°, ∠CSC = 99.0(3)°, ∠SCH 6 = 106.3° (ab initio value), ∠SCH 7 = 110.2° (ab initio value), and ∠H 7 CH 8 = 110.0° (ab initio value).