Semi-empirical SCF (CNDO/2) theory is applied to a series of compounds containing either one or two sulphur atoms in 1,3-positions of saturated carbon rings. The u.v. spectra can only be accounted for if d-orbitals are included on the sulphur atoms. The degree to which d-orbitals participate in the ground and low-lying excited states of these molecules is discussed.
D. R. Williams and L. T. Kontnik, J. Chem. Soc. B, 1971, 312 DOI: 10.1039/J29710000312
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