Journal
RUSSIAN CHEMICAL BULLETIN
Volume 61, Issue 4, Pages 897-905Publisher
SPRINGER
DOI: 10.1007/s11172-012-0126-2
Keywords
borazine; polyborazines; hydrogen fuel; hydrogenation; donor-acceptor complexes; Lewis acids; quantum chemical studies; density functional theory (DFT); B3LYP functional
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Funding
- Saint Petersburg State University [12.37.139.2011]
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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.
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