Theoretical Study of Gold-Carbonyls Interaction in Au(CO)n (n ) 1-3) Complexes

Abstract

We studied the dependence on the attraction between gold(0) and carbonyls in Au(CO)n (n ) 1-3) complexes using ab initio methodology. Oscillations in the equilibrium Au-C distance, as well as in the interaction energy, are sensitive to the electron correlation potential. These effects were evaluated using several levels of theory, ranging from MP2 to CCSD(T). The long-distance behavior of the AuCO interaction is related to simple induction and dispersion expressions involving the individual properties of both gold and carbonyl. The dispersion interaction is the principal contribution to the stability at long distances and an important term at short distances.