Luminescence in complexes with Au(I)-Tl(I) interactions

Following three different strategies gold-thallium complexes are prepared. One of them consists of the use of bidentate bridging ligands, the second one uses the acid-base process, and the third uses a gold metallocryptand, which is able to encapsulate a thallium atom. The structures of these complexes show discrete molecules, extended linear chains or two- or three-dimensional networks, all of them displaying luminescence. The emission is strongly dependent on the structures and, thus, extended linear chains are luminescent in solid state, while discrete molecules are also luminescent in solution. Ab initio calculations allow us to establish the energy of the Au-Tl interaction. density functional theory (DFT) and time dependent-density functional theory (TD-DFT) calculations allow us to predict the excitations that lead to emission of radiation for the different type of complexes. From these it is concluded that metal-metal interactions, as well as atom environments, are the main aspects that affect the energy of the emissions.