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The first crystal structure characterization of an alkali metal monothiocarboxylate, (PhCOSLi·TMEDA)<sub>2</sub>(TMEDA = tetramethylethylenediamine): a chair-shaped eight-membered (COSLi)<sub>2</sub>ring system
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1986
Year
Materials ScienceInorganic ChemistryCrystal StructureEngineeringCoplanar CStructure ElucidationAlkali Metal MonothiocarboxylateOrganic ChemistryX-ray Diffraction StudyOptimisation CalculationsMain Group ChemistryChemistryCrystallographyCrystal Structure Design
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.