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Title

Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage Materials

Authors
Carbonnière, P.
Bardaji, E. Gil
Fichtner, M.
Published in Journal of Physical Chemistry. A. 2009, vol. 113, no. 50, p. 13932-13936
Abstract Specifically labeled NaBD3H has been synthesized and characterized using X-ray diffraction, NMR, and vibrational spectroscopy. The isotopic purity of the compound, as estimated from NMR spectra, was found to be about 85% with the compound NaBD2H2 as the second product. IR spectra confirm the relatively strong intensity of the single B−H stretching mode predicted from DFT calculations. Anharmonic DFT calculations show that for the BD3H− ion Fermi resonances with the single B−H stretching mode are very limited, making this mode a promising structural probe for complex borohydrides which can be prepared by metathetical reactions.
Keywords BorohydridesSynthesisIR spectraDFT calculations
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Structures
Research group Groupe Hagemann
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HAGEMANN, Hans-Rudolf et al. Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage Materials. In: Journal of Physical Chemistry. A, 2009, vol. 113, n° 50, p. 13932-13936. https://archive-ouverte.unige.ch/unige:6181

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Deposited on : 2010-04-20

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