9-BBN activation. Synthesis, crystal structure and theoretical characterization of the ruthenium complex Ru[(μ-H) 2BC 8H 14] 2(PCy 3)

Abstract

Reaction of the bis(dihydrogen) ruthenium complex RuH 2(H 2) 2(PCy 3) 2 ( 1) with an excess of 9-borabicyclononane yields Ru[(μ-H) 2BC 8H 14] 2(PCy 3) ( 6) and the phosphine adduct PCy 3·HBC 8H 14. 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) 2BC 8H 14] 2(PMe 3) ( 7), the PMe 3 analogue of 6, confirm the ruthenium (II) formulation with two dihydroborate ligands. The data obtained using PH 3 or PMe 3 as models for PCy 3 in PR 3·HBC 8H 14 are also discussed.