Unusual intermolecular "through-space" j couplings in p-se heterocycles.

Autor:	Sanz Camacho P; †School of Chemistry, EaStCHEM and Centre of Magnetic Resonance, University of St. Andrews, Fife, KY16 9ST, U.K., Athukorala Arachchige KS; †School of Chemistry, EaStCHEM and Centre of Magnetic Resonance, University of St. Andrews, Fife, KY16 9ST, U.K., Slawin AM; †School of Chemistry, EaStCHEM and Centre of Magnetic Resonance, University of St. Andrews, Fife, KY16 9ST, U.K., Green TF; ‡Department of Materials, University of Oxford, Oxford, OX1 3PH, U.K., Yates JR; ‡Department of Materials, University of Oxford, Oxford, OX1 3PH, U.K., Dawson DM; †School of Chemistry, EaStCHEM and Centre of Magnetic Resonance, University of St. Andrews, Fife, KY16 9ST, U.K., Woollins JD; †School of Chemistry, EaStCHEM and Centre of Magnetic Resonance, University of St. Andrews, Fife, KY16 9ST, U.K., Ashbrook SE; †School of Chemistry, EaStCHEM and Centre of Magnetic Resonance, University of St. Andrews, Fife, KY16 9ST, U.K.
Jazyk:	angličtina
Zdroj:	Journal of the American Chemical Society [J Am Chem Soc] 2015 May 20; Vol. 137 (19), pp. 6172-5. Date of Electronic Publication: 2015 May 05.
DOI:	10.1021/jacs.5b03353
Abstrakt:	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.
Databáze:	MEDLINE
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