Elucidation of hydrogen-release mechanism from methylamine in the presence of borane, alane, diborane, dialane, and borane–alane

Geometries of stationary points are optimised at the MP2/aug-cc-pVDZ level and energy profiles are refined at the CCSD(T)/aug-cc-pVTZ level based on the second-order Møller–Plesset (MP2) optimised geometries. H 2 elimination is impossible from the unimolecular CH 3 NH 2 because of a high energy barrier.

The results show that all catalysts can facilitate H 2 loss from CH 3 NH 2 . However, borane or alane has no real catalytic effect because the H 2 release is not preferred as compared with the B–N or Al–N bond cleavage once a corresponding adduct is formed. The diborane, dialane, and borane–alane will lead to a substantial reduction of energy barrier as a bifunctional catalyst.