6533b7d8fe1ef96bd12699ea
RESEARCH PRODUCT
Orientational preferences of aromatic guests in dimeric capsules of tetraurea calix[4]arenes—MD and NMR studies
Volker BöhmerFrank BrodaMyroslav O. VysotskyIris Thondorfsubject
Models MolecularMagnetic Resonance SpectroscopyPyridinesChemistryOrganic ChemistryBinding CompetitiveBiochemistrySubstrate SpecificityKineticsMolecular dynamicsCrystallographyPhenolsPyrazinesCalixareneBenzene DerivativesProton NMRThermodynamicsUreaCalixarenesPhysical and Theoretical ChemistryElectronic propertiesdescription
Molecular dynamics (MD) simulations have been performed for complexes of a dimeric capsule of a tetraurea calixarene with a series of twelve aromatic guests. A distinct orientational preference and a restriction of the internal mobility was found which depend on the size and electronic properties of the guests. The results are in agreement with the CIS values obtained from (1)H NMR spectroscopic measurements and with complexation selectivities obtained by competition experiments.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-06-10 | Org. Biomol. Chem. |