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The conformational and vibrational properties of a series of alkyl thiosulfonates, R'-SO2-S-R", were computed with DFT procedures. In general, excellent agreement was obtained with the observed IR solution spectra (provided by Fritz Duus, RUC). In the case of ethanethiosulfonates, CH3CH2SO2S-R", distinctly different IR spectra are predicted for the near-degenerate anti and gauche conformations of the ethanethiosulfonic acid C-C-S-S skeleton. The observed spectrum of ethyl ethanethiosulfonate could thus be assigned to contributions from different conformers.
Emneord: Infrared spectroscopy, Density Functional Theory (DFT)
18 aug. 2008
Conformational and vibrational structure of thiosulfonates: null