The influence of substituents and the environment on the 195Pt NMR chemical shifts of square-planar Pt complexes with ancillary ligands

Abstract. The modelling of NMR parameters in transition-metal complexes is challenging due to the extreme sensitivity to relativistic and solvent effects. In this work we are modeling the 195Pt NMR chemical shifts in a series of Pt(II) complexes with diimine ancillary ligands, where the goal is to explore the substituent effects of the ancillary ligands on the 195Pt chemical shifts. The analysis at the relativistic 2c-ZORA/COSMO level is used to gain further insight into the bonding and stability of these complexes.