Journal of Molecular Structure p. 159 - 170 (1989)
Update date:2022-08-28
Topics:
Ioannoni, F.
Moule, D. C.
Goddard, J. D.
Clouthier, D. J.
The low resolution infrared (3100 - 475 cm-1) spectra of the unstable molecule dithioformic acid, HCSSH, and its monosubstituted isotopomer, dithioformic acid-d1, DCSSH, have been recorded in the gas phase.The spectra are interpreted in terms of an equilibrium between two geometric isomers.Vibrational assignments are based on infrared band contours, stop-flow techniques and vibrational frequencies derived from ab initio calculations performed at the 6-31G*SCF level.Potential energy calculations show that the trans conformer is stabilized by 479 cm-1 (1370 cal) relative to cis species.
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