DFT-CALCULATIONS OF 31P NMR CHEMICAL SHIFT OF σ-DONOR PHOSPHORUS ATOMS IN PLATINUM COMPLEXES

The scopes and limitations of the calculation approaches for estimating the 31P NMR shifts for σ-donor phosphorus atoms in platinum complexes are analyzed. It is shown that satisfactory accuracy can be obtained only within the fully relativistic formalism (mDKS) framework. Geometry optimization at the PBE0/{6-31+G(d); Pd(SDD)} level is optimal in terms of "price-quality". The efficiency of the proposed approach is demonstrated for analyzing cis/trans-isomerism in platinum complexes.