Identification of a Heteroleptic Pd 6 L 6 L' 6 Coordination Cage by Screening of a Virtual Combinatorial Library

The design of structurally defined heteroleptic coordination cages is a challenging task, and only few examples are known to date. Here we describe a selection approach that allowed the identification of a novel hexanuclear Pd cage containing two types of dipyridyl ligands. A virtual combinatorial l...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2021-02, Vol.143 (4), p.1773-1778
Main Authors: Sudan, Sylvain, Li, Ru-Jin, Jansze, Suzanne M, Platzek, André, Rudolf, Robin, Clever, Guido H, Fadaei-Tirani, Farzaneh, Scopelliti, Rosario, Severin, Kay
Format: Article
Language:English
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Summary:The design of structurally defined heteroleptic coordination cages is a challenging task, and only few examples are known to date. Here we describe a selection approach that allowed the identification of a novel hexanuclear Pd cage containing two types of dipyridyl ligands. A virtual combinatorial library of [Pd L ](BF ) complexes was prepared by mixing six different dipyridyl ligands with substoichiometric amounts of [Pd(CH CN) ](BF ) . Analysis of the equilibrated reaction mixture revealed the preferential formation of a heteroleptic [Pd L L' ](BF ) assembly. The complex was prepared on a preparative scale by a targeted synthesis, and its structure was elucidated by single-crystal X-ray diffraction. It features an unprecedented trigonal-antiprismatic cage structure with two triangular Pd L macrocycles bridged by six L' ligands. A related but significantly larger [Pd L L' ](BF ) cage was obtained by using metalloligands instead of organic dipyridyl ligands.
ISSN:0002-7863
1520-5126
DOI:10.1021/jacs.0c12793