The versatility of the boronyl (BO) and fluoroborylene (BF) ligands in binuclear cyclopentadienylpalladium chemistry

The complicated potential energy surface of Cp2Pd2(BO)2 has 11 structures within 14 kcal/mol (BP86) of the global minimum including both perpendicular and coaxial structures with diverse BO bonding modes. The Cp2Pd2(BF)2 potential surface is considerably simpler with a coaxial Cp2Pd2(μ-BF)2 structure lying more than 18 kcal/mol below any of the other Cp2Pd2(BF)2 structures.