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

Abstract

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.