Supramolecular architectures sustained by delocalised C-I π(arene) interactions in molecular crystals and the propensity of their formation

A systematic analysis of the Cambridge Crystallographic Database has been made for supramolecular architectures sustained by C-I π(chelate ring) interactions where the iodide atom is directed towards the ring centroid, Cg, of the arene ring, i.e. with the angle subtended at the iodide atom, C-I Cg (...

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Bibliographic Details
Published in:CrystEngComm 2021-02, Vol.23 (4), p.94-928
Main Author: Tiekink, Edward R. T
Format: Article
Language:English
Subjects:
Aggregates
Centroids
Chelates
Congeners
Crystallography
Topology
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Summary:A systematic analysis of the Cambridge Crystallographic Database has been made for supramolecular architectures sustained by C-I π(chelate ring) interactions where the iodide atom is directed towards the ring centroid, Cg, of the arene ring, i.e. with the angle subtended at the iodide atom, C-I Cg ( ) being ≥160°. The majority of the 181 identified aggregates are one-dimensional chains of varying topology (100 examples) followed by zero-dimensional aggregates (71 examples) with only a small number of two-dimensional arrays (4 examples). The overall likelihood for the formation of these delocalised interactions is around 4%, a number that increases to around 15% when the angle restriction is relaxed to 90°. A comparison has been made with the formation of C-X π(chelate ring) interactions for the lower X = bromide, chloride and fluoride congeners. This shows these interactions are more likely to form in the order X = I > Br > Cl > F. A survey of delocalised C-I π(chelate ring) interactions is presented.
ISSN:1466-8033
1466-8033
DOI:10.1039/d0ce01677b