The structures of simple halogen bridged complexes

DOI

We propose a high-resolution neutron powder diffraction study of the complexes 1, 4-dioxane X2, where X = Cl, Br, I. These are 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 halogen 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. Our objectives here are: (1) to determine accurate metrical parameters for the complex; (2) to obtain thermal expansion coefficients, and (3) to investigate potential C-H...X interactions in these complexes. This is of relevance because of the role that halogen bonds can play in biological and chemical systems.

Identifier
DOI https://doi.org/10.5286/ISIS.E.55377624
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/55377624
Provenance
Creator Dr Kevin Knight; Dr Richard Jones; Dr Bill Marshall
Publisher ISIS Neutron and Muon Source
Publication Year 2018
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 2014-08-17T23:00:00Z
Temporal Coverage End 2015-04-06T22:32:02Z