Abstract

We have carried out an ab initio study designed to shed some light on the aurophilic attractions between Au(I) and Au(III) in the [PH 3Au(I)C(L) =C(L)Au(III)(R) 2PH 3] (where R=-H, -CH 3; L=-H, -CH 3) model. Calculations carried out at the MP2 level revealed important facts such as the presence of an intramolecular aurophilic interaction in the cis-complexes that stabilizes them with respect to the trans-isomers. Using two additional models to study the intermolecular interaction between Au(I) and Au(III) we were able to estimate an interaction energy between 21 and 25 kJmol -1 at the MP2 level of calculation.