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Alexandru Lupan and R. Bruce King The Buildup of Eight-Vertex Tetrametallaborane Clusters: Bisdisphenoidal versus Tetracapped Tetrahedral Structures European Journal of Inorganic Chemistry 2014

Version of Record online: 2 JUL 2014 | DOI: 10.1002/ejic.201402363

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Density functional theory predicts the experimentally known bisdisphenoidal structure for Cp4M4B4H4 (M = Co, Ni) but a tetracapped tetrahedral structure for Cp4Fe4B4H4. Addition of BH units to Cp4M4 or Cp4M4B2H2 to give Cp4M4B4H4 is predicted to be highly exothermic for all three metals.

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