9-BBN activation. Synthesis, crystal structure and theoretical characterization of the ruthenium complex Ru[(μ-H)2BC8H14]2(PCy3)

Reaction of the bis(dihydrogen) ruthenium complex RuH2(H2)2(PCy3)2 (1) with an excess of 9-borabicyclononane yields Ru[(μ-H)2BC8H14]2(PCy3) (6) and the phosphine adduct PCy3·HBC8H14. The new complex is characterized by NMR spectroscopy and X-ray diffraction. New X-ray data on 9-BBN dimer, from a measurement at 180 K, are also reported. DFT calculations (B3LYP) on Ru[(μ-H)2BC8H14]2(PMe3) (7), the PMe3 analogue of 6, confirm the ruthenium (II) formulation with two dihydroborate ligands. The data obtained using PH3 or PMe3 as models for PCy3 in PR3·HBC8H14 are also discussed.