Theoretical Analysis of Solvent Effect on the NMR Parameters in trans-(NHC)PtI2Py Complex: A Platinum-Based Anticancer Drug

Аннотация

In this study, quantum chemical calculations using MPW1PW91 method were applied to analyze the solvent effect on the NMR parameters for a platinum-based anticancer drug, namely complex trans-(NHC)PtI₂Py. The solvent effects on isotropic magnetic shielding tensor data (σ_iso) for Pt and C_NHC atoms and spin–spin coupling constants of Pt–C and Pt–N in the complex were studied by the self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM). The linear correlations between these parameters and dielectric constants of solvents were studied. The σ_iso (Pt) values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM).