A DFT and MP2 study of luminescence of gold(I) complexes

DFT methods provide a good reproduction of the electronic absorption and emission, comparing well with CIS results, for [(Me3P)Au(p-SC6H4CH3)], but show some limitations in the case of binuclear [Au2(p-SC6H4CH3)2(dppm)], despite a good modeling of the Au⋯Au distance. Its LUMO is Au-Au bonding and is involved in the excitations.