Molecular orbital calculations on the C2H4SH+ cation
- 1 January 1975
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 15,p. 1722-1726
- https://doi.org/10.1039/p29750001722
Abstract
Systematic non-empirical SCF-MO calculations were carried out on the two limiting structures of C2H4SH+. In both of these cases two different atomic orbital basis sets were used. The results indicate that the open structure (β-thioethyl cation) lacks thermodynamic stability and spontaneously interconverts into the bridged structure (thiiranium ion). The pyramidal inversion at sulphur in the thiiranium ion was computed to be 78.11 kcal mol–1.Keywords
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