Quantum Chemical Dissection of the Shortest P=OI Halogen Bond: The Decisive Role of Crystal Packing Effects

A supramolecular arrangement comprising a bridged triarylphoshine oxide and an aryl iodide is reported, featuring the shortest ever reported P=OI halogen bond of 2.683(5)Å in the solid state. X-ray crystallographic analysis together with modern quantum chemical methods were enlisted to dissect the i...

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Bibliographic Details
Published in:Chemistry : a European journal 2017-04, Vol.23 (24), p.5687-5691
Main Authors: Schaub, Tobias A, Sure, Rebecca, Hampel, Frank, Grimme, Stefan, Kivala, Milan
Format: Article
Language:English
Subjects:
Chemical bonds
Chemistry
Crystallography
Crystals
Halogens
Iodides
Oxides
Quantum chemistry
X rays
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Summary:A supramolecular arrangement comprising a bridged triarylphoshine oxide and an aryl iodide is reported, featuring the shortest ever reported P=OI halogen bond of 2.683(5)Å in the solid state. X-ray crystallographic analysis together with modern quantum chemical methods were enlisted to dissect the individual contributions that compelled this exceptionally short halogen bond, pointing out the decisive role of crystal packing effects.
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.201701234