Abstract
The synthesis of a new triaminoguanidinium‐based ligand with three tris‐chelating [NNO]‐binding pockets and C 3 symmetry is described. The reaction of tris‐(2‐pyridinylene‐N‐oxide)triaminoguanidinium salts with zinc(II) formate leads to the formation of cyclic supramolecular coordination compounds which in solution bind fullerenes in their spherical cavities. The rapid encapsulation of C60 can be observed by NMR spectroscopy and single‐crystal X‐ray diffraction and is verified using computation.
Highlights
The development of supramolecular coordination compounds and their corresponding cages has attracted wide interest in recent years.[1]
Our group demonstrated the synthesis of supramolecular structures by self-assembly of C3-symmetric building blocks with three tris-chelating binding pockets and suitable co-ligands.[13]
Counter ions or solvent molecules typically serve as templates in the synthesis, so that discrete coordination cages like M12L4 (Figure 2, left), M18L6, or M24L8 are accessible.[13d]. We did not observe any activation of small molecules with these assemblies, even though a high number of potential catalytically active metal centers are located proximal to each other
Summary
The development of supramolecular coordination compounds and their corresponding cages has attracted wide interest in recent years.[1]. Toroids can be useful in binding guest molecules. Toroidal coordination cages are able to bind guest molecules and separate fullerenes.[11]. These systems are challenging to model using density functional theory (DFT) due to their large size. Publications focusing on the interaction of C60 with other macrocycles are limited Most studies including these interactions involve smaller, and often purely organic macrocyclic systems.[12] To the best of our knowledge, this is the first study to computationally investigate such large interacting systems (> 4000 electrons) using non-truncated models
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