The catalytic dehydrogenation of ammonia-borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon-hydrogen activation. Academic Article uri icon


  • Density functional Tao-Perdew-Staroverov-Scuseria calculations with all-electron correlation-consistent polarized valence double- basis set demonstrate that N-heterocyclic carbene (NHC) nickel complexes catalyze the dehydrogenation of ammonia-borane, a candidate for chemical hydrogen storage, through proton transfer from nitrogen to the metal-bound carbene carbon, instead of the B-H or N-H bond activation. This new C-H bond is then activated by the metal, transferring the H to the metal, then forming the H2 by transferring a H from B to the metal, instead the -H transfer. This reaction pathway explains the importance of the NHC ligands in the dehydrogenation and points the way to finding new catalyst with higher efficiency, as partial unsaturation of the M-L bond may be essential for rapid H transfers. Copyright 2008 American Chemical Society.

published proceedings

  • J Am Chem Soc

author list (cited authors)

  • Yang, X., & Hall, M. B.

citation count

  • 135

complete list of authors

  • Yang, Xinzheng||Hall, Michael B

publication date

  • February 2008