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

H. Hagemann; V. D’Anna; P. Carbonniere; E. Gil Bardaji; M. Fichtner

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

机译：储氢材料的潜在结构探针NaBD3H的合成与表征

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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.

机译：专门标记的NaBD3H已通过X射线衍射，NMR和振动光谱法合成并表征。由NMR光谱估计，发现化合物的同位素纯度为约85％，其中化合物NaBD 2 H 2为第二产物。红外光谱证实了根据DFT计算预测的单个B-H拉伸模式的相对较强的强度。非谐波DFT计算表明，对于BD3H离子，费米共振具有单一的B-H拉伸模式，这使得该模式成为可通过复分解反应制备的复杂硼氢化物的有前途的结构探针。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第50期|共5页
作者
H. Hagemann; V. D’Anna; P. Carbonniere; E. Gil Bardaji; M. Fichtner;
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正文语种 eng
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Synthesis; Characterization; Materials;

机译：合成;表征;材料;

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1. Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage Materials [J] . H. Hagemann, V. D’Anna, P. Carbonniere, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第50期

机译：储氢材料的潜在结构探针NaBD3H的合成与表征
2. Hydrogen-Capped Silicon Nanoparticles as a Potential Hydrogen Storage Material: Synthesis, Characterization, and Hydrogen Release [J] . Doinita Neiner, Susan M. Kauzlarich Chemistry of Materials: A Publication of the American Chemistry Society . 2010,第2期

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7. Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage Materials [O] . Hagemann, Hans-Rudolf, D'Anna, Vincenza, Carbonnière, P., 2009

机译：储氢材料的潜在结构探针NaBD3H的合成与表征

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

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