Issue 40, 2009

Solid-state NMR and computational studies of tetratolyl urea calix[4]arene inclusion compounds

Abstract

Solid-state guest dynamics of tetratolyl tetraurea calix[4]arene tetrapentylether dimeric capsules filled with different types of aromatic guests such as benzene-d6, fluorobenzene-d5 and 1,4-difluorobenzene were studied. Upon inclusion, all guest moieties revealed complexation-induced shifts varying from 2.8 ppm to 5.1 ppm. All guest molecules were shown to undergo distinct motions, ranging from mere C6-rotations of benzene-d6 to (ill-defined) 180° phenyl flips of fluorobenzene-d5. In all cases, dynamic heterogeneities were identified based on 2H lineshape deconvolution. In addition, by combination of both a computed nucleus independent chemical shift (NICS) map and explicit 19F and 2H ab initio DFT chemical shift calculations, the preferred orientation of the guest molecules within the host was derived.

Graphical abstract: Solid-state NMR and computational studies of tetratolyl urea calix[4]arene inclusion compounds

Article information

Article type
Paper
Submitted
17 Dec 2008
Accepted
10 Jul 2009
First published
17 Aug 2009

Phys. Chem. Chem. Phys., 2009,11, 9241-9249

Solid-state NMR and computational studies of tetratolyl urea calix[4]arene inclusion compounds

C. Moon, G. Brunklaus, D. Sebastiani, Y. Rudzevich, V. Böhmer and H. W. Spiess, Phys. Chem. Chem. Phys., 2009, 11, 9241 DOI: 10.1039/B822535D

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