Unusual intermolecular “through-space” J couplings in P–Se heterocycles
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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.
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 M 2015 , ' Unusual intermolecular “through-space” J couplings in P–Se heterocycles ' Journal of the American Chemical Society , vol 137 , no. 19 , pp. 6172-6175 . DOI: 10.1021/jacs.5b03353
Journal of the American Chemical Society
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
The authors are grateful to EPSRC for financial support (EP/J010510/1, EP/J501542/1, EP/F018096/1) and the award of a studentship.
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