Molecular structures of free quinuclidine and its adducts with metal trihydrides, MH3 (M = B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations

• Verfasst von: Wann, Derek A. [VerfasserIn]
• Verfasst von: Himmel, Hans-Jörg [VerfasserIn]
• Titel: Molecular structures of free quinuclidine and its adducts with metal trihydrides, MH3 (M = B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations
• Verf.angabe: Derek A. Wann, Frank Blockhuys, Christian Van Alsenoy, Heather E. Robertson, Hans-Jörg Himmel, Christina Y. Tang, Andrew R. Cowley, Anthony J. Downs and David W. H. Rankin
• Umfang: 10 S.
• Fussnoten: Gesehen am 02.03.2018
• Titel Quelle: Enthalten in: Dalton transactions
• Jahr Quelle: 2007
• Band/Heft Quelle: (2007), 17, S. 1687-1696
• ISSN Quelle: 1477-9234
• DOI: doi:10.1039/b701476g
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1570367965

Abstract

The structure of quinuclidine, HC(CH2CH2)(3)N, has been re-investigated by quantum chemical calculations and by gas-phase electron diffraction (GED). The GED data, together with published rotational constants, have been analysed using the SARACEN method to determine the most reliable structure (r(h1)) for the gaseous molecule. The structures of two adducts of quinuclidine with group 13 trihydride molecules, MH3 (M = B, Al), have also been determined by GED and quantum chemical calculations. The effect of the coordination of these hydrides to the quinuclidine nitrogen atom has been investigated, and the structural changes and energetics of adduct formation are discussed. We also present the crystal structure of quinuclidine borane.