Geometries and NMR properties of cisplatin and transplatin revisited at the four-component relativistic level

The equilibrium structures of cisplatin and transplatin were optimized, and their ¹H, ¹⁵N, and ¹⁹⁵Pt NMR chemical shifts were evaluated at both non-relativistic and fully relativistic four-component levels. Reliable correlations with experimental data were achieved at the DFT level with taking into account relativistic effects in calculations of both geometrical parameters and NMR chemical shifts.