Substituent effect on the structures and luminescence of binuclear Au(I) complexes: An ab initio study

The present calculations on 1-4 and (1-4) · (MeCN)2 show that the effect of thio substituents in the Au(I) complexes does not change the intrinsic σ(s,pz)→σ∗(dy2-z2,dx2) transition. The SH ligand provides a satisfactory model for the SR (R = Me, Cy and Ph) ligand for structural and spectroscopic properties of binuclear Au(I) complexes.