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Issue 14, 2011
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Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane

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Abstract

The reactivity of hydrazine in the presence of diborane has been investigated using ab initio quantum chemical computations (MP2 and CCSD(T) methods with the aug-cc-pVTZ basis set). Portions of the relevant potential energy surface were constructed to probe the formation mechanism of the hydrazine diborane (BH3BH3NH2NH2) and hydrazine bisborane (BH3NH2NH2BH3). The differences between both adducts are established. The release of hydrogen molecules from hydrazine bisborane adducts has also been characterized. Our results suggest that the BH3NH2NH2BH3 adduct, which has been prepared experimentally, is formed from the starting reactants hydrazine + diborane. The observed adduct is produced by a transfer of a BH3 group from BH3BH3NH2NH2 rather than by the direct attachment of a separate BH3 group, generated by predissociation of diborane, to BH3NH2NH2.

Graphical abstract: Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane

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Article information


Submitted
10 Nov 2010
Accepted
09 Feb 2011
First published
07 Mar 2011

Phys. Chem. Chem. Phys., 2011,13, 6649-6656
Article type
Paper

Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane

V. S. Nguyen, S. Swinnen, J. Leszczynski and M. T. Nguyen, Phys. Chem. Chem. Phys., 2011, 13, 6649
DOI: 10.1039/C0CP02484H

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