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• W2003103870 abstract "Potential energy surfaces for H2 release from hydrazine interacting with borane, alane, diborane, dialane and borane–alane were constructed from MP2/aVTZ geometries and zero point energies with single point energies at the CCSD(T)/aug-cc-pVTZ level. With one borane or alane molecule, the energy barrier for H2-loss of ∼38 or 30 kcal mol−1 does not compete with the B–N or Al–N bond cleavage (∼30 or ∼28 kcal mol−1). The second borane or alane molecule can play the role of a bifunctional catalyst. The barrier energy for H2-elimination is reduced from 38 to 23 kcal mol−1, or 30 to 20 kcal mol−1 in the presence of diborane or dialane, respectively. The mixed borane–alane dimer reduces the barrier energy for H2 release from hydrazine to ∼17 kcal mol−1. A systematic comparison with the reaction pathways from ammonia borane shows that hydrazine could be an alternative for ammonia in producing borane amine derivatives. The results show a significant effect of the NH2 substituent on the relevant thermodynamics. The B–N dative bond energy of 31 kcal mol−1 in NH2NH2BH3 is ∼5 kcal mol−1 larger than that of the parent BH3NH3. The higher thermodynamic stability could allow hydrazine–borane to be used as a material for certain energetic H2 storage applications." @default.
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• W2003103870 date "2009-01-01" @default.
• W2003103870 modified "2023-10-11" @default.
• W2003103870 title "The effect of the NH2 substituent on NH3: hydrazine as an alternative for ammonia in hydrogen release in the presence of boranes and alanes" @default.
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• W2003103870 doi "https://doi.org/10.1039/b823358f" @default.
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