Quantum chemical studies of hydrogenation of borazine and polyborazines in the presence of Lewis acids

Thermodynamic parameters and activation energies of hydrogenation processes of borazine, polyborazines, and their donor-acceptor complexes were calculated by the B3LYP/TZVP quantum chemical method. Formation of donor-acceptor complexes of borazine and polyborazines with Lewis acids leads to a considerable decrease in endothermicity and activation energy of their hydrogenation. This allows us to recommend Lewis acids for the use as catalysts in hydrogenation of borazine and polyborazines. Hydrogenation of polyborazines primarily occurs at the heterocycle periphery. The reactivity of polyborazines toward hydrogenation decreases with their increasing size.