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Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid - Theoretical Analysis.

08:00 EDT 14th August 2019 | BioPortfolio

Summary of "Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid - Theoretical Analysis."

The tetravalent oxygen or sulphur centres, especially in H4O2+ and H4S2+dications, were analysed experimentally and theoretically in various studies. Herein we discuss stabilities of such centres in related H(CH3)3O2+ and H(CH3)3S2+ dications mediated by carborane superacid. The ωB97X-D/6-311++G(d,p) calculations were performed for a gas phase and for different solvents characterized by a wide range of dielectric constants for complexes of these dications with the conjugated base of H(CHB11F11) carborane superacid, CHB11F11-. These complexes are linked by hydrogen bonds. The Quantum Theory of ´Atoms in Molecules´ (QTAIM) approach is applied to characterize these interactions. DFT results show that tetravalent oxygen and sulphur structures are additionally stabilized by polar solvents.

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Name: Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
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