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Issue 26, 2008
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NMR crystallography of p-tert-butylcalix[4]arene host–guest complexes using 1H complexation-induced chemical shifts

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Abstract

1H magic-angle spinning (MAS) NMR spectra of p-tert-butylcalix[4]arene inclusion compounds with toluene and pyridine show large complexation-induced shifts of the guest proton resonances arising from additional magnetic shielding caused by the aromatic rings of the cavities of the host calixarene lattice. In combination with ab initio calculations, these observations can be employed for NMR crystallography of host–guest complexes, providing important spatial information about the location of the guest molecules in the host cavities.

Graphical abstract: NMR crystallography of p-tert-butylcalix[4]arene host–guest complexes using 1H complexation-induced chemical shifts

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Publication details

The article was received on 31 Mar 2008, accepted on 16 Apr 2008 and first published on 16 May 2008


Article type: Communication
DOI: 10.1039/B805326J
Citation: Phys. Chem. Chem. Phys., 2008,10, 3857-3860
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    NMR crystallography of p-tert-butylcalix[4]arene host–guest complexes using 1H complexation-induced chemical shifts

    D. H. Brouwer, S. Alavi and J. A. Ripmeester, Phys. Chem. Chem. Phys., 2008, 10, 3857
    DOI: 10.1039/B805326J

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