ISSN:
0009-2940
Keywords:
Bis(trifluoromethylthio)methane
;
Gas-phase structure
;
Conformational properties
;
Electron diffraction
;
Calculations, ab initio
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The geometric structure and conformational properties of bis(trifluoromethylthio)methane, CH2(SCF3)2' were determined by gas electron diffraction. The main conformer (70 ± 15%) possesses C2 symmetry with dihedral angles Φ(SCSC) = 79.1(10)°. The second conformer possesses C1 symmetry. The following skeletal geometric parameters (distances ra [pm] and angles 〈α[°] with 3-σ uncertainties) were obtained: C—S 183.6(3), S—CF3, 179.3(3), S—C—S 112.1(6), and C—S—C 98.2(10). The geometric structures and relative conformational stabilities were well reproduced by ab initio calculations at the HF/3-21G* level.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19951280505
