Density functional theory calculations are performed to construct the potential energy surface for the H2 release from ammonia-borane, with a novel bifunctional cationic ruthenium catalyst (1) based on the sterically bulky α-diketiminato ligand. On page 891 (DOI: 10.1002/jcc.23534), Sateesh Bandaru et al. accurately model the dehydrogenation step (rate-limiting), considering a selection of explicit protic solvent molecules, with the goal of lowering energy barriers for the H-H recombination. They find that tertiary (3°) alcohols are most suitable for enhancing the reaction rate.
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