A detailed quantum chemical study of the interactions of [Pt(dien)Cl]+ with a series of S-donor ligands: A computational approach

► A DFT study of the reactions of [Pt(dien)Cl]+ with a series of endogenous and exogenous S-containing ligands. ► All these reactions have a very similar qualitative picture of the electron distribution. ► For platination of S-ligands as protecting agents Naddtc, mesna and TU are most suitable ligands.