Authors: Platzek, André
Juber, Selina
Yurtseven, Cem
Hasegawa, Shota
Schneider, Laura
Drechsler, Christoph
Ebbert, Kristina E.
Rudolf, Robin
Yan, Qian-Qian
Holstein, Julian J.
Schäfer, Lars V.
Clever, Guido H.
Title: Endohedrally functionalized heteroleptic coordination cages for phosphate ester binding
Language (ISO): en
Abstract: Metallosupramolecular hosts of nanoscopic dimensions, which are able to serve as selective receptors and catalysts, are usually composed of only one type of organic ligand, restricting diversity in terms of cavity shape and functional group decoration. We report a series of heteroleptic [Pd2A2B2] coordination cages that self-assemble from a library of shape complementary bis-monodentate ligands in a non-statistical fashion. Ligands A feature an inward pointing NH function, able to engage in hydrogen bonding and amenable to being functionalized with amide and alkyl substituents. Ligands B comprise tricyclic aromatic backbones of different shape and electronic situation. The obtained heteroleptic coordination cages were investigated for their ability to bind phosphate diesters as guests. All-atom molecular dynamics (MD) simulations in explicit solvent were conducted to understand the mechanistic relationships behind the experimentally determined guest affinities.
Subject Headings: Coordination cages
Host-guest chemistry
MD simulation
Supramolecular chemistry
Issue Date: 2022-09-08
Rights link:
Appears in Collections:Lehrstühle für Anorganische Chemie

Files in This Item:
File Description SizeFormat 
Endohedrally Functionalized Heteroleptic Coordination Cages for Phosphate Ester.pdf1.91 MBAdobe PDFView/Open

This item is protected by original copyright

This item is licensed under a Creative Commons License Creative Commons