Calculation of 13C NMR Shifts of Atoms Directly Bound to Platinum

A calculation method has been proposed for estimating the 13C NMR chemical shifts of atoms directly bound to platinum. The practically significant accuracy can only be obtained by calculating the shielding within the framework of a fully relativistic formalism (mDKS). “Economical” locally dense basis sets can be used to calculate the shielding. The PBE0/{6-31+G(d); Pt(SDD)} level is sufficient for the geometry optimization. Considering that the 13C NMR chemical shift of such atoms strongly depends on the features of the electronic structure, the proposed approach may open new possibilities in the analysis of platinum complexes.