Structure of Molecular Tweezer Complexes in the Solid State: NMR Experiments, X-ray Investigations, and Quantum Chemical Calculations
详细信息 查看全文
- 作者：Torsten Schaller ; Uta P. Bü ; chele ; Frank-Gerrit Klä ; rner ; Dieter Blä ; ser ; Roland Boese ; Steven P. Brown ; Hans Wolfgang Spiess ; Felix Koziol ; Jö ; rg Kussmann ; Christian Ochsenfeld
- 刊名：Journal of the American Chemical Society
- 出版年：2007
- 出版时间：February 7, 2007
- 年：2007
- 卷：129
- 期：5
- 页码：1293 - 1303
- 全文大小：651K
- 年卷期：v.129,no.5(February 7, 2007)
- ISSN：1520-5126
文摘
The structure of supramolecular complexes formed by a naphthalene-spaced tweezer moleculeas host and 1,4-dicyanobenzene (DCNB), 1,2,4,5-tetracyanobenzene (TCNB), and 7,7,8,8-tetracyano-p-quinodimethane (TCNQ) as aromatic, electron-deficient guests is investigated by solid-state NMR and X-raydiffraction measurements. Quantum chemical calculations using linear scaling methods are applied to predictand to assign the 1H NMR chemical shifts of the complexes. By combining experiment and theory, insightsinto intra- and intermolecular effects influencing the proton chemical shifts of the host-guest system areprovided in the solid state.