Table 2. Summary of Computed ¹⁹F NMR Chemical Shifts (in ppm) for the Nickel-Bonded Fluoride in 1oF, Using Both Static and Dynamic Approaches and Comparing with the Experimental Value.

		chemical shift (δ)	Δδa
experimental shift valueb		–397.9
static-gas phase	isolated 1oF complex	–416.1	–18.2
static-COSMO	isolated 1oF complex	–417.4	–19.5
static-COSMO	1oF + 1 benzenec	–414.5	–16.6
static-COSMO	1oF + 1 benzened	–413.8	–15.9
static-COSMO	1oF + 1 benzenee	–404.4	–6.5
dynamic	isolated 1oF complex	–398.1	–0.2
dynamic	1oF + 3 benzene	–385.4	12.5

^aΔδ = δ(calc) – δ(exp).

^bValue reported in ref (21).

^cInteraction of benzene with I.

^dInteraction of benzene with P(Et)₃ ligand.

^eInteraction of benzene with fluoride ligand.