In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host.
Anion-π
cylindrophanes
fluoride hosts
hydrogen bond
non-covalent interactions
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
02 09 2020
02 09 2020
Historique:
received:
11
05
2020
revised:
23
06
2020
pubmed:
24
6
2020
medline:
24
6
2020
entrez:
24
6
2020
Statut:
ppublish
Résumé
Molecular 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.
Identifiants
pubmed: 32573902
doi: 10.1002/cphc.202000321
doi:
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
1989-2005Subventions
Organisme : CAPES
ID : 1732086
Pays : International
Organisme : CNPq
ID : 142339/2015-6
Pays : International
Organisme : CNPq
ID : 311963/2017-0
Pays : International
Organisme : FAPESP
ID : 2011/07623-8
Pays : International
Organisme : CAPES
ID : 88881.068346/2014-01
Pays : International
Informations de copyright
© 2020 Wiley-VCH GmbH.
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