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Caged Chalcogens: Theoretical Studies on a Tetracoordinated Oxonium Dication and Its Higher Homologues

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journal contribution
posted on 19.02.2010, 00:00 authored by Tobias F. Schneider, Daniel B. Werz
Tetravalent chalcogenium ions utilizing a hydrocarbon cage have been investigated by theoretical means with respect to their geometries and their electronic structure using DFT as well as MP2 calculations. In all caseseven for oxygenwe predict thermodynamically stable molecular entities with chalcogens coordinated by four carbon atoms.