Conformational and vibrational structure of thiosulfonates

Description

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)

Period	18 Aug 2008
Event title	Conformational and vibrational structure of thiosulfonates
Event type	Conference
Organiser	University of Southern Denmark
Location	Bogense Hotel, DK-5400 Bogense, DenmarkShow on map