Theoretical study of the d10-s2 interaction between Au(I) and Tl(I) in the [AuCl(PH3)2]Tl+ hypothetical complex

The electronic structure and metal-metal interaction of [AuCl(PH3)2]Tl+ was studied. Metallophilic Au-Tl interaction was found to be mainly contributing to the short- and long-range stability in the complex.We propose that stable [AuCl(PH3)2]Tl+ can be synthesized.