ISSN:
0009-2940
Keywords:
Trifluorotrifiuoromethylthioethene
;
Gas-phase structure
;
Electron diffraction
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The molecular structure of 1-trifluoromethylthio-1,2,2-trifluoroethene, CF3SC(F) = CF2, was determined by gas electron diffraction (GED) and ab initio calculations (HF/3-21G*). The S - CF3 bond is oriented nearly perpendicular to the ethene plane with Φ(C = C-S-C) = 96.9(12)°. This orientation implies that the p-shaped sulfur lone pair is perpendicular to the ethene π orbitals. The following skeletal bond lengths (ra in Å) and angles (χ α in °) were obtained (error limits are 30 values): C = C = 1.302(19) Å, C(sp2) - S = 1.719(9) Å, S—C(sp3) = 1.820(10) Å, C = C—S = 120.0(9)°, and C—S—C = 101.7(7)°. The experimental geometric parameters were reproduced reasonably well by the ab initio method.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19951280811
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