Endohedrally Functionalized Heteroleptic Coordination Cages for Phosphate Ester Binding

Overview

Journal Angew Chem Int Ed Engl

Specialty Chemistry

Date 2022 Sep 8

PMID 36074340

Authors

Andre Platzek

Selina Juber

Cem Yurtseven

Shota Hasegawa

Laura Schneider

Christoph Drechsler

Kristina E Ebbert

Robin Rudolf

Qian-Qian Yan

Julian J Holstein

Lars V Schafer

Guido H Clever

Affiliations

Soon will be listed here.

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 [Pd A B ] 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.

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