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

Published inThe journal of physical chemistry. A, vol. 113, no. 50, p. 13932-13936
Publication date2009
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
  • Borohydrides
  • Synthesis
  • IR spectra
  • DFT calculations
Research group
Citation (ISO format)
HAGEMANN, Hans-Rudolf et al. Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage Materials. In: The journal of physical chemistry. A, 2009, vol. 113, n° 50, p. 13932–13936. doi: 10.1021/jp904991j
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ISSN of the journal1089-5639
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