The structure of water in p-sulfonatocalix[4]arene

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dc.contributor.authorFucke K.
dc.contributor.authorAnderson K.M.
dc.contributor.authorFilby M.H.
dc.contributor.authorHenry M.
dc.contributor.authorWright J.
dc.contributor.authorMason S.A.
dc.contributor.authorGutmann M.J.
dc.contributor.authorBarbour L.J.
dc.contributor.authorOliver C.
dc.contributor.authorColeman A.W.
dc.contributor.authorAtwood J.L.
dc.contributor.authorHoward J.A.K.
dc.contributor.authorSteed J.W.
dc.date.accessioned2011-10-13T16:59:40Z
dc.date.available2011-10-13T16:59:40Z
dc.date.issued2011
dc.description.abstractTetrasodium p-sulfonatocalix[4]arene exists as a hydrate with approximately 14 water molecules and has three polymorphic modifications, all of which contain a water molecule in the molecular cavity that is engaged in OH⋯π interactions. Single-crystal neutron structures are reported for two of these three forms and reveal a "compressed" water molecule with short OH bonds. Partial atomic charges and hardness analysis (PACHA) calculations based on the neutron coordinates give an OH⋯π interaction energy of 6.9-7.5 kJ mol-1. The PACHA analysis also reveals the dominance of the charge-assisted hydrogen bonds from the Na+- coordinated water molecules. The instability of the crystal towards dehydration can be traced to an uncoordinated lattice water site. The remarkable calixarene-Na+-hydrate motif is conserved almost unchanged across all three polymorphs. A single-crystal neutron structure is also reported for pentasodium p-sulfonatocalix[4]arene·12 H2O, which exhibits an intracavity water molecule that is engaged in both OH⋯π and OH⋯O hydrogen bonding. The shorter covalent bond to the hydrogen atom that forms the interaction with the aromatic ring is again apparent. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.description.versionArticle
dc.identifier.citationChemistry - A European Journal
dc.identifier.citation17
dc.identifier.citation37
dc.identifier.citationhttp://www.scopus.com/inward/record.url?eid=2-s2.0-80052257468&partnerID=40&md5=fee0afb7695212e00207b5f87b58cf2f
dc.identifier.issn9476539
dc.identifier.other10.1002/chem.201101748
dc.identifier.urihttp://hdl.handle.net/10019.1/17197
dc.titleThe structure of water in p-sulfonatocalix[4]arene
dc.typeArticle
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