Going further in fundamental understanding of High Resolution NMR and J spin-spin coupling
The genuine transmission pathways of indirect nuclear spin-spin couplings in high resolution nuclear magnetic resonance is notably conceptually poorly understood in complex expertimental situations in which both nonbonded ["through-space" (TS)] and "classical" bonding ("through-bond") spin-spin coupling pathways are potentially involved.
We presented theoretical approaches for analyzing the transmission pathways of indirect neclear spin-spin couplings in high-resolution nuclear magnetic resonance. The computational approaches we proposed allow the visualization and discussion of individual transmission pathways to give for the first time an estimation of their relative weight from numerical contributions to the spin-spin coupling constant J-value.
It evidenced and modeled for the first time the existence of spin-spin transmission pathways mixing classical covalent bonding parts with a lone pair overlap of proximate heteroatoms (P and Se).