Wann Derek A, Blockhuys Frank, Van Alsenoy Christian, Robertson Heather E, Himmel Hans-Jörg, Tang Christina Y, Cowley Andrew R, Downs Anthony J, Rankin David W H
School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, UK.
Dalton Trans. 2007 May 7(17):1687-96. doi: 10.1039/b701476g. Epub 2007 Mar 21.
The structure of quinuclidine, HC(CH(2)CH(2))(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, MH(3) (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.
通过量子化学计算和气态电子衍射（GED）对奎宁环（HC(CH(2)CH(2))(3)N）的结构进行了重新研究。利用SARACEN方法分析了GED数据以及已发表的转动常数，以确定气态分子最可靠的结构（r(h1)）。还通过GED和量子化学计算确定了奎宁环与13族三氢化物分子MH(3)（M = B、Al）形成的两种加合物的结构。研究了这些氢化物与奎宁环氮原子配位的影响，并讨论了加合物形成的结构变化和能量学。我们还给出了奎宁环硼烷的晶体结构。
