Unusual
Intermolecular “Through-Space” <i>J</i> Couplings
in P–Se Heterocycles
- Publication date
- Publisher
Abstract
Solid-state NMR spectra
of new P–Se heterocycles based on <i>peri</i>-substituted
naphthalene motifs show the presence of
unusual <i>J</i> 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 <i>J</i> couplings and offers insight
into the factors that affect crystal packing in solids, for future
synthetic exploitation