The effect of the coordination sphere of the platinum catalyst on the course of the direct С–С coupling in the systems PtII–ArH–ArI–base. The experimental and theoretical (DFT) study

Abstract

The composition of coupling products in reaction of arenes with aryl iodides catalyzed with Pt(phen)Cl₂, Pt(bipy)Cl₂, Pt(py)₂Cl₂ and K₂PtCl₄ complexes was studied. Based on quantum-chemical calculations of the charges on platinum atoms, the energies of the frontier molecular orbitals of the metal complexes and substrates an approach is proposed to forecasting the effect of the structure of the catalyst on the direction of the reaction towards the homo or cross-coupling.