Mechanistic details for oxidative addition of PhICl2 to gold(i) complexes

Abstract

This study demonstrates that the oxidative addition of hypervalent iodine PhICl₂ to Au(I) complexes LAuAr follows an unprecedented stepwise mechanism. The energy of the Au(I) d_x²−y² orbital determines the ease of the oxidative addition reaction; the fewer electron-withdrawing substituents present on the Ar ligand, the higher the energy of the d_x²−y² orbital and the easier the oxidative addition.