Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B center dot NH3 as probed by experiment and computation

Multiple metal-bound oligomers in the dehydropolymerisation of H3B center dot NH3 have been observed by electrospray-ionisation mass spectrometry and NMR spectroscopy using the catalytic metal fragment {Ir(PCy3)(2)(H)(2)}(+). A computational study suggests that sterics dictate whether multiple dehydrogenation/B-N coupling of amine-boranes H3B center dot NRR'H (R, R' = Me or H) is observed, and also demonstrates the experimentally observed requirement for additional amine-borane to promote dehydrocoupling.