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

Hans Hagemann | Zendy; Vincenza D’Anna | Zendy; Philippe Carbonnière | Zendy; E.G. Bardají | Zendy; Maximilian Fichtner | Zendy

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

Author(s) -

Hans Hagemann,

Vincenza D’Anna,

Philippe Carbonnière,

E.G. Bardají,

Maximilian Fichtner

Publication year - 2009

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp904991j

Subject(s) - anharmonicity , fermi resonance , chemistry , spectroscopy , diffraction , spectral line , infrared spectroscopy , characterization (materials science) , ion , hydrogen , analytical chemistry (journal) , materials science , crystallography , nanotechnology , physics , organic chemistry , optics , quantum mechanics , astronomy

Specifically labeled NaBD(3)H 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 NaBD(2)H(2) 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 BD(3)H(-) 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.

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