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

Paula Sanz Camacho, Kasun Sankalpa Athukorala Arachchige, Alexandra Martha Zoya Slawin, Timothy F.G. Green, Jonathan R. Yates, Daniel McLean Dawson, J Derek Woollins, Sharon Elizabeth Ashbrook

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)
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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.
Original languageEnglish
Pages (from-to)6172-6175
Number of pages4
JournalJournal of the American Chemical Society
Issue number19
Early online date30 Apr 2015
Publication statusPublished - 20 May 2015


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