Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study

Thomas Bernert; Morten B. Ley; Javier Ruiz-Fuertes; Michael Fischer; Michael Felderhoff; Claudia Weidenthaler; R. ?erny

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Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study

机译：固态二乙基氨基铝烷的分子结构：X射线粉末衍射，DFT计算和拉曼光谱研究

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The crystal structure of diethylaminoalane, [H_2Al-N(C_2H_5)_2]_2, was determined by X-ray powder diffraction in conjunction with DFT calculations. Diethylaminoalane crystallizes in the monoclinic space group P2_1/c with a = 7.4020 (2), b = 12.9663 (3), c = 7.2878 (2) ? and β = 90.660 (2)° at 293 K. The crystal structure was confirmed by DFT calculations and Raman spectroscopy. The molecular structure of diethylaminoalane consists of dimers of [H_2Al- N(CH_2CH_3)_2] in which an Al_2N_2 four-membered ring is formed by a center of inversion. Such an arrangement of the aminoalane moieties in the crystal structure is well known for this class of compound, as shown by the comparison with ethylmethylaminoalane and diisopropylaminoalane.

机译：通过X射线粉末衍射结合DFT计算确定了二乙氨基铝烷[H_2Al-N（C_2H_5）_2] _2的晶体结构。二乙基氨基铝烷在单斜空间群P2_1 / c中结晶，其a = 7.4020（2），b = 12.9663（3），c = 7.2878（2）？在293 K下，β= 90.660（2）°。通过DFT计算和拉曼光谱确认晶体结构。二乙基氨基铝烷的分子结构由[H_2Al-N（CH_2CH_3）_2]的二聚体组成，其中的Al_2N_2四元环由一个反转中心形成。对于这类化合物，在晶体结构中氨基铝烷部分的这种排列是众所周知的，如与乙基甲基氨基铝烷和二异丙基氨基铝烷的比较所示。

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《Acta Crystallographica, Section B. Structural science, crystal engineering and materials》 |2016年第2期|共9页
作者
Thomas Bernert; Morten B. Ley; Javier Ruiz-Fuertes; Michael Fischer; Michael Felderhoff; Claudia Weidenthaler; R. ?erny;
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正文语种 eng
中图分类晶体学;
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solid-state hydrogen storage; X-ray powder diffraction; density functional theory;

机译：固态储氢X射线粉末衍射密度泛函理论;

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1. Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study [J] . Thomas Bernert, Morten B. Ley, Javier Ruiz-Fuertes, Acta Crystallographica, Section B. Structural science, crystal engineering and materials . 2016,第2期

机译：固态二乙基氨基铝烷的分子结构：X射线粉末衍射，DFT计算和拉曼光谱研究
2. Molecular structure of 1:1 complex of 1,4-dimethylpiperazine di-betaine with L-tartaric acid studied by X-ray diffraction, FTIR, Raman and NMR spectroscopy and DFT calculations [J] . Dega-Szafran Z, Katrusiak A, Szafran M Journal of Molecular Structure . 2008,第1a3期

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3. Crystal and molecular structure, hydrogen bonding and electrostatic interactions of bis(homarine) hydrogen perchlorate studied by X-ray diffraction, DFT calculations, FTIR and Raman spectroscopies [J] . Szafran M, Katrusiak A, Dega-Szafran Z Journal of Molecular Structure . 2007,第1a3期

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4. Pressure-induced phase transitions in organic molecular crystals: a combination of X-ray single-crystal and powder diffraction, Raman and IR-spectroscopy [C] . Elena V. Boldyreva, Heidrun Sowa, Hans Ahsbahs, AIRAPT International Conference on High Pressure Science and Technology . 2007

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5. Local and long range structure: Studies of oxygen ion conductors through the use of solid state oxygen-17 and gallium-71 NMR spectroscopy and X-ray Powder Diffraction [D] . Palumbo, John Luigi 2007

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6. Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data guided by solid-state NMR and periodic DFT calculations reveals a new 2′-deoxyguanosine structural motif [O] . Colan E. Hughes, G. N. Manjunatha Reddy, Stefano Masiero, 2017

机译：在没有单晶的情况下确定复杂的晶体结构：在固态NMR和定期DFT计算的指导下对粉末X射线衍射数据进行分析揭示了新的2-脱氧鸟苷结构基序
7. Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study [O] . Bernert T., Ley M., Ruiz-Fuertes J., 2016

机译：固态二乙氨基烷的分子结构：X射线粉末衍射，DFT计算和拉曼光谱研究

Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study

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