title: Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study.
abstract: 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 P21/c with a = 7.4020 (2), b = 12.9663 (3), c = 7.2878 (2) Å 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 [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.
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Bernert
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Morten B
authors.initials: MB
authors.lastname: Ley
authors.affiliation: Goethe-Universität Frankfurt am Main, Institut für Geowissenschaften, Abt. Kristallographie, Altenhöferallee 1, D-60438 Frankfurt am Main, Germany.
authors.forename: Javier
authors.initials: J
authors.lastname: Ruiz-Fuertes
authors.affiliation: Fachgebiet Kristallographie, Fachbereich Geowissenschaften, University of Bremen, Klagenfurter Strasse, D-28359 Bremen, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Fischer
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Felderhoff
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Claudia
authors.initials: C
authors.lastname: Weidenthaler
keywords: X-ray powder diffraction; density functional theory; solid-state hydrogen storage