Title: Observation of thiohydroxy-hydroxy-carbene [HS-C-OH] when searching for thionformic acid [HC(=S)OH] in the gas phase
Authors: Lahem, D ×
Flammang, R
Nguyen, Minh Tho #
Issue Date: 1997
Series Title: Chemical Physics Letters vol:270 issue:1-2 pages:93-98
Abstract: Methods of tandem mass spectrometry have been applied to the isomeric ethyl thioformates, HC(=S)OC2H5 (I), and HC(=O)SC2H5 (II), searching for the elusive thionformic acid HC(=S)OH in both ionized and neutral forms. Given the complete analogy of either the high- or low-energy collisional activation spectra and also the analogy of the ion-molecule reactions involving the [M-C2H4](+.) ions of both I and II, it is proposed that the radical cations actually generated have in both cases the thiohydroxy-hydroxy-carbene structure [HS-C-OH](+.). This common structure is proposed on the basis of an observation of competitive losses of SH and OH radicals upon collisional activation and MS/MS/MS experiments. The [M-C2H4-OH](+) produced by collisional activation of the [M-C2H4](+.) ions are expected to have a C-S-H, rather than H-C-S connectivity. Ab initio MO calculations at the UMP2/6-31G(d,p) level provide indirect support for the observation of the carbene.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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