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Abstract: (Chemical Abstract 2000, 132:236649)
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Density Functional Theory (DFT) calculations at the B3LYP/6-31+G* level have been
performed on 5-thiabicyclo[2.1.1]hex-2-ene S-oxide derivatives.
The geometrical and electronic properties of the compounds have been
analysed in order to explain the favoured stability of the exo configuration.
Isodesmic reactions at the Gaussian-G2 theory yielded the exo conformer as the
most stable one. Moreover, the NMR chemical shift parameters (GIAO method)
together with the Atoms in Molecules theory reveal an stabilisation of the S
atom with the double bond for the exo configuration, in agreement with experimental results.
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