Computational protocol for predicting Pt-195 NMR chemical shift in Pt(IV) complexes derived from cisplatin and carboplatin

A computational protocol using the new NMR-ZORA basis sets was obtained for the prediction of ¹⁹⁵Pt NMR chemical shift (δ¹⁹⁵Pt) in Pt(IV) complexes derivatives of cisplatin and carboplatin, wich  have potential for antitumor applications. The roles of the DFT functional, Pt basis sets (PTBS), ligands basis sets (LBS) and relativistic effects on the structure were evaluated. Next, the role of the DFT functionals were evaluated for the NMR calculations. The GIAO-BP86-SC-ZORA/NMR-ZORA/CPCM//LC-TPSS/def2-TZVP/def2-SVP/IEF-PCM computational protocol was selected. Overall, the computational protocol successfully predicted δ¹⁹⁵Pt values, showing a mean relative deviation (MRD) of only 4.8% across the total set of 50 Pt(IV) complexes selected.