Experimental and Theoretical Verification of the Equilibrium Constants Determined by NMR Chemical Shifts for the 1:1 Complexes of Methylene Halides with Benzene
Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.