ChemInform Abstract: Structure and Stability of Br4 and Br2- 4 and Their Interaction with Cations and Transition Metals.

ChemInform Abstract

Extended Hueckel as well as pseudopotential ab initio calculations are performed for the species Brn4^- (n = 0, 1, 2). The neutral Br4 species is stable toward dissociation and can be described as two weakly interacting Br2 molecules. For this species, the angular geometry is the most stable, whereas in a dinuclear transition-metal complex, the bridging Br4 ligand is more stable in its linear conformation. Br4^- and Br4^2- both are linear. Br4^- is stable toward dissociation, while Br4^2- dissociates without barrier yielding Br3^- and Br-.