Non-empirical calculations of the electronic structures of 6a-thiothiophthen and related molecules
- 1 January 1974
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 15,p. 1885-1893
- https://doi.org/10.1039/p29740001885
Abstract
Computations of the ground-state wavefunctions for the title compound, and its 1 -oxa-, 1,6-dioxa-, and 1-azaderivatives, are described. A bond energy analysis shows that the molecules have little resonance energy. The title compounds shows two lone pair orbitals at the centre sulphur atom, but the 3d orbitals are not heavily involved in the bonding in this series of molecules. The photoelectron spectra are analysed and compared with the π-isoelectronic molecule naphthalene.Keywords
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