ja5b03353_si_002.cif (188.54 kB)
Unusual Intermolecular “Through-Space” J Couplings in P–Se Heterocycles
dataset
posted on 2015-05-20, 00:00 authored by Paula Sanz Camacho, Kasun S. Athukorala Arachchige, Alexandra M. Z. Slawin, Timothy F. G. Green, Jonathan
R. Yates, Daniel M. Dawson, J. Derek Woollins, Sharon E. AshbrookSolid-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.