Quantum chemical studies of metal-metal interaction and properties of complex [Ti(CO)(6)(MPEt3)](-) (M = Au, Ag, Cu)

The stability of [Ti(CO)(6)(AuPEt3)](-) was studied systematically by using ab initio HF and density functional theory(DFT) B3LYP methods. The molecul ar structures of calculation were in agreement with the XRD crystal data. T he basis set superposition error (BSSE) was corrected by the counterpoise m ethod, the interaction energy of Ti-Au was 10. 857 5 eV (B3LYP/BSSE). Elect ronic properties and regularities of interaction in [Ti(CO)(6)(MPEt3)](-)(M =Au, Ag, Cu) centered by Cu group elements were discussed. The calculation results showed that [Ti(CO)(6)(AuPEt3)](-) was the most stable in the compl exes of Cu group, and the interaction of metal-metal in it was striking.