6533b820fe1ef96bd127a6b0
RESEARCH PRODUCT
Solid-state NMR and computational studies of tetratolyl urea calix[4]arene inclusion compounds.
Gunther BrunklausChulsoon MoonYuliya RudzevichDaniel SebastianiHans Wolfgang SpiessVolker Böhmersubject
Magnetic Resonance SpectroscopyAb initioSolid-stateMolecular ConformationGeneral Physics and AstronomyBenzeneMolecular Dynamics SimulationInclusion compoundchemistry.chemical_compoundchemistrySolid-state nuclear magnetic resonancePhenolsAb initio quantum chemistry methodsComputational chemistryUreaMoleculeQuantum TheoryUreaPhysical and Theoretical ChemistryCalixarenesBenzenedescription
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 degrees 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-10-09 | Physical chemistry chemical physics : PCCP |