The first crystal structure characterization of an alkali metal monothiocarboxylate, (PhCOSLi·TMEDA)2(TMEDA = tetramethylethylenediamine): a chair-shaped eight-membered (COSLi)2ring system

Abstract

An X-ray diffraction study of the title compound, a TMEDA complexed lithium monothiobenzoate, has shown that it is a centrosymmetric dimer with an eight membered ring composed of coplanar C, O, and S atoms and tetrahedrally co-ordinated Li atoms above and below this plane; ab initio optimisation calculations on (HCOSLi)₂, which is all-planar, imply that displacement of the atoms in the complex occurs in order to reduce excessively large ring angles at O and, most crucially, at Li, in order to accomodate the TMEDA donor.