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Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects.
Chemistry : a European Journal 2017 April 28
A supramolecular arrangement comprising a bridged triarylphoshine oxide and an aryl iodide is reported, featuring the shortest ever reported P=O⋅⋅⋅I 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.
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