title: Synthesis and characterization of NaBD3H, a potential structural probe for hydrogen storage materials.
abstract: 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.
authors.affiliation: Department de Chimie Physique, Université de Genève, 30, quai E. Ansermet, CH-1211 Geneva 4, Switzerland. hans-rudolf.hagemann@unige.ch
authors.forename: H
authors.initials: H
authors.lastname: Hagemann
authors.forename: V
authors.initials: V
authors.lastname: D'Anna
authors.forename: P
authors.initials: P
authors.lastname: Carbonnière
authors.forename: E
authors.initials: E
authors.lastname: Gil Bardají
authors.forename: M
authors.initials: M
authors.lastname: Fichtner