Quantum-chemical calculations of direct spin–spin coupling constants <SUP>195</SUP>Pt–<SUP>13</SUP>C in the platinum complexes: possibilities and restraints

Calculational protocols are proposed for the estimation of direct spin–spin coupling constants 1JPtC 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%)).