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Unusual intermolecular “through-space” J couplings in P–Se heterocycles

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Ashbrook_2015_JACS_Unusual_AM.pdf (540.7Kb)
Date
20/05/2015
Author
Sanz Camacho, Paula
Athukorala Arachchige, Kasun Sankalpa
Slawin, Alexandra Martha Zoya
Green, Timothy F.G.
Yates, Jonathan R.
Dawson, Daniel McLean
Woollins, J Derek
Ashbrook, Sharon Elizabeth
Funder
EPSRC
EPSRC
EPSRC
EPSRC
EPSRC
EPSRC
EPSRC
Grant ID
EP/J010510/1
EP/J501542/1
EP/F018096/1
EP/J501542/1
EP/K503940/1
EP/K031252/1
EP/K039210/1
Keywords
QD Chemistry
DAS
BDC
R2C
Metadata
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Abstract
Solid-state NMR spectra of new P–Se heterocycles based on peri-substituted naphthalene motifs show the presence of unusual J couplings between Se and P. These couplings are between atoms in adjacent molecules and occur “through space”, rather than through conventional covalent bonds. Experimental measurements are supported by relativistic DFT calculations, which confirm the presence of couplings between nonbonded atoms, and provide information on the pathway of the interaction. This observation improves the understanding of J couplings and offers insight into the factors that affect crystal packing in solids, for future synthetic exploitation.
Citation
Sanz Camacho , P , Athukorala Arachchige , K S , Slawin , A M Z , Green , T F G , Yates , J R , Dawson , D M , Woollins , J D & Ashbrook , S E 2015 , ' Unusual intermolecular “through-space” J couplings in P–Se heterocycles ' , Journal of the American Chemical Society , vol. 137 , no. 19 , pp. 6172-6175 . https://doi.org/10.1021/jacs.5b03353
Publication
Journal of the American Chemical Society
Status
Peer reviewed
DOI
https://doi.org/10.1021/jacs.5b03353
ISSN
0002-7863
Type
Journal article
Rights
Copyright © 2015 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of the American Chemical Society, copyright © American Chemical Society, after peer review and technical editing by the publisher. To access the final edited and published work see: http://dx.doi.org/10.1021/jacs.5b03353
Description
The authors are grateful to EPSRC for financial support (EP/J010510/1, EP/J501542/1, EP/F018096/1) and the award of a studentship.
Collections
  • University of St Andrews Research
URL
http://pubs.acs.org/doi/suppl/10.1021/jacs.5b03353
URI
http://hdl.handle.net/10023/8711

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