Encapsulation of Astatide by a Water Cage
Physical chemistry chemical physics/PCCP Physical chemistry chemical physics(2023)
Abstract
A 512 cage of (H2O)20 consisting of 30 hydrogen bonds encapsulates Astatide with little geometrical distortion. The cage is marginally destabilized but the non-covalent interactions are actually strengthened. Host⋯cage interactions in the [At@(H2O)20]- cluster are anti-electrostatic, placing both negatively charged atoms in direct contact as in Atδ-⋯δ-O-Hδ+. An orbital interaction analysis reveals that explicit host⋯cage contacts are "inverted" hydrogen bonds. That is, the same type of donor→acceptor charge transfer as in hydrogen bonding, with no proton bridging the two negative charges.
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