Multi-configurational quantum chemical studies of the Tc2X8n− (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3−)

The [Cs((2 + x))][H(3)O((1 - x))]Tc(2)Br(8)·4.6H(2)O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc(2)X(8)(n-) (X = Cl, Br; n = 2, 3) have been performed and indicate the π component in the Tc-Tc bond to be stronger for n = 3.