Theoretical study of the d10-d8 interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)=C(L)Au(III)(R)2PH3] (R = -H -CH3;: L = -H, -CH3) systems

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 [PH3Au(I)C(L)=C(L)Au(III)(R)(2)PH3] (where R = -H, -CH3; L = -H, -CH3) 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(1) and Au(111) we were able to estimate an interaction energy between 21 and 25 kJ mol(-1) at the MP2 level of calculation. Published by Elsevier B.V.