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

✍ Scribed by Lisovenko, A. S.; Timoshkin, A. Yu.

• Book ID: 118810011
• Publisher: Springer
• Year: 2012
• Tongue: English
• Weight: 543 KB
• Volume: 61
• Category: Article
• ISSN: 1573-9171
• DOI: 10.1007/s11172-012-0126-2

✦ Synopsis

Thermodynamic parameters and activation energies of hydrogenation processes of bor azine, 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 activa tion 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 hydro genation decreases with their increasing size.