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

作者：Bernert Thomas; Ley Morten B; Ruiz Fuertes Javier; Fischer Michael; Felderhoff Michael; Weidenthaler Claudia

来源：Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials , 2016, 72(2): 232-240.

DOI：10.1107/S2052520616000093

• solid-state hydrogen storage
• X-ray powder diffraction
• density functional theory

The crystal structure of diethylaminoalane, [H2Al-N(C2H5)(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) angstrom and beta = 90.660 (2)degrees at 293 K. The crystal structure was confirmed by DFT calculations and Raman spectroscopy. The molecular structure of diethylaminoalane consists of dimers of [H2Al-N(CH2CH3)(2)] in which an Al2N2 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.

• 出版日期2016-4