Structure and stability of gold-substituted diborane, boranes, and borohydride ions

Pseudopotential ab initio calculations were performed for species of the ty pe BHn(AuPH3)(m)(k), where n + m = 3 or 4, and the charge k is -2,...,+1. S ome derivatives of these and diaurated diboranes were also studied. The str uctural data agree well with the available experimental evidence. Factors a ffecting the stability of these systems, including the role of aurophilic a ttraction, are discussed. The singly charged anions and the diaurated dibor anes are predicted to be the most stable members of these series.