Sulfur-containing heterocycles - a theoretical structural study of S- and C-oxides in the gas phase

The geometric structures of a number of derivatives of 1,3-dithietane and 2 ,2,4,4-tetrafluoro-1,3-dithietane have been theoretically calculated at the HF/6-31G** level, within the MO theory framework. The agreement between th e calculated and experimental structural parameters is remarkably good allo wing the confident prediction of the structures of those compounds for whic h no experimental data are available. The calculated structures permit the inferrence of some interesting trends, which are based on the coordination number (CN) of sulfur atoms. Thus, a CN of 2 or 4 produces planar structure s, whereas a CN of 3 on any sulfur atom will yield puckered structures. (C) 1999 Elsevier Science B.V. All rights reserved.