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In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host

dc.contributor.authorØstrøm I.
dc.contributor.authorOrtolan A.O.
dc.contributor.authorCaramori G.F.
dc.contributor.authorMascal M.
dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorParreira R.L.T.
dc.date.accessioned2020-09-02T22:31:07Z
dc.date.available2020-09-02T22:31:07Z
dc.date.issued2020
dc.identifier10.1002/cphc.202000321
dc.identifier.issn14394235
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6731
dc.descriptionMolecular recognition is the key driver in the formation of supramolecular complexes, enabling the selective encapsulation of specific guests. Here, we explore the delicate balance between different energetic terms in the formation of an efficient host for fluoride anions based on a cylindrophane structure, which can be achieved by the incorporation of ligand sites into a cyanuric acid based cyclophane framework, resulting a close proximity between the ammonium hydrogens and the anion. This study describes the character and contribution of different energetic and repulsive terms that favor the efficient inclusion of fluoride. Our findings are useful for further rational design and synthesis of efficient and highly selective fluoride hosts, which have been generally less well described than complexing agents for other halides. © 2020 Wiley-VCH GmbH
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.subjectAnion-π
dc.subjectcylindrophanes
dc.subjectfluoride hosts
dc.subjecthydrogen bond
dc.subjectnon-covalent interactions
dc.subjectNegative ions
dc.subjectClose proximity
dc.subjectComplexing agents
dc.subjectCyanuric acids
dc.subjectCyclophanes
dc.subjectFluoride anions
dc.subjectRational design
dc.subjectSelective encapsulation
dc.subjectSupramolecular complexes
dc.subjectFluorine compounds
dc.titleIn Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host
dc.typeArticle


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