A high pressure study of halogen-bonded chain structures

DOI

We propose a high-pressure neutron diffraction study of the halogen-bonded complexes 1, 4-dioxane X2, where X = Br & I. These are two of the simplest halogen-bonded complexes in which a dihalogen acts as a bridging unit. These complexes have short O...X-X...O contacts, with each X atom bonding to an oxygen atom from a different dioxane molecule, thus producing an infinite chain motif. Theoretical work on related systems predicted the occurrence of complementary weak C-H...X interactions oriented at right angles to the X-X molecule, which we have found in the acetone-Br2 complex. This will be the first high-pressure study of an O...X-X...O system and the application of pressure should give rise to unusual properties arising from two opposing effects: i) a decrease in the O...X distance, leading to a stronger intermolecular interaction, and ii) a further elongation of the X-X bondlength.

Identifier
DOI https://doi.org/10.5286/ISIS.E.49920213
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/49920213
Provenance
Creator Dr Richard Jones; Dr Kevin Knight; Dr Bill Marshall
Publisher ISIS Neutron and Muon Source
Publication Year 2017
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences; Physics
Temporal Coverage Begin 2014-06-05T23:00:00Z
Temporal Coverage End 2014-06-10T23:00:00Z