2-Dimensional and computational analysis of the 1H NMR spectrum of the bis(2,2′-bipyridine)carbonatocobalt(III) ion?

The use of COSzY and NOESY ¹H NMR techniques allows for the assignment of ¹H NMR chemical shifts for the bis(2,2′-bipyridine)carbonatocobalt(III) ion. These assignments are further confirmed by DFT GIAO-NMR calculations using the model chemistry B3LYP/6-31G(d,p) and invoking the IEF-PCM representing acetone. These computations also allow for initial quantification of a cis influence on the chemical shift due to anisotropic ring currents and a much less pronounced trans influence on the chemical shift due to inductive effects. The computational model employed is also compared to previously accepted models for anisotropic effects.