Quantum-Chemical Calculations of Direct Spin–Spin Coupling Constants 195Pt–13C in the Platinum Complexes: Possibilities and Limitations

Abstract

Calculational protocols are proposed for the estimation of direct spin–spin coupling constants ¹J_PtC in the platinum complexes with practically significant accuracy. To attain a good accuracy, calculations are required within the framework of a fully relativistic four-component level of the theory (RMSE = 24.7 Hz (2%)). A scalar relativistic approximation can be used as an alternative, but the accuracy will appreciably be lower (RMSE = 50.5 Hz (5%)).