Title
Molecular structures of free quinuclidine and its adducts with metal trihydrides, <tex>$MH_{3}$</tex> (M = B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations Molecular structures of free quinuclidine and its adducts with metal trihydrides, <tex>$MH_{3}$</tex> (M = B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
London ,
Subject
Chemistry
Source (journal)
Journal of the Chemical Society: Dalton transactions. - London
Volume/pages
(2007) :17 , p. 1687-1696
ISSN
0300-9246
1477-9226
1472-7773
ISI
000245815000007
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
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