On the geometry and internal rotation of XSCF3 compounds (X = F,Cl and CF3) |
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Authors: | H Oberhammer W Gombler H Willner |
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Institution: | Institut für Physikalische und Theoretische Chemie der Universität Tübingen, TübingenWest Germany;Lehrstuhl für Anorganische Chemie II, Ruhr-Universität, BochumWest Germany |
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Abstract: | The molecular structures (rα0 values) for XSCF3 with X = F, Cl and CF3 have been determined by electron diffraction of gases. While the geometry (C-F bond length and FCF angle) of the CF3 groups and the bond angle at the sulfur atom depend very little on the substituent X, the S-C bond length increases with decreasing electronegativity of X from 1.805 (3) Å for X = F to 1.824 (6) Å for X = Cl. Torsional force constants for the CF3 groups were derived from vibrational amplitudes. A strong increase of this force constant is observed between FSCF3 (fτ = 0.09 (2) mdyn Å) and CISCF3 (fτ = 0.18 (5) mdyn Å). The torsional frequencies derived from the electron diffraction experiment agree very well with the values observed in the far IR spectra for CISCF3, and CF3SCF3. A force field for CF3SCF3 has been derived from IR and Raman data. |
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