Predicting Pt-195 NMR Chemical Shift in Pt(II)-Sn(II) Complexes

Platinum chemistry covers a wide range of applications, including homogeneous and heterogeneous catalysis as well as cancer therapy. Numerous Pt complexes have been synthesized and studied in recent years, with NMR spectroscopy serving as the primary technique for structural characterization. The 195Pt nucleus has favorable features for NMR studies, being highly sensitive to ligand type and structural environment. From a computational perspective, factors such as solvent effects, relativistic corrections, and the electronic structure of the ligands strongly influence the calculated NMR parameters. Consequently, establishing a general computational protocol for 195Pt NMR prediction remains a challenging task. In this work, we present a systematic validation and extension of our previously developed computational protocol, originally proposed for Pt(II) complexes, in studying 195Pt NMR chemical shifts in Pt(II)-Sn(II) complexes. A benchmark set of 100 Pt(II)-Sn(II) complexes was analyzed, yielding good agreement with experimental data (R2 = 0.86, MRD = 3.6%, MAD = 163 ppm), which is remarkable given the structural diversity and broad range of chemical shifts covered.