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| - Solid-State NMR and Diffraction Studies of a Tunablep-tert-Butylcalix[4]arene·Guest Structure
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| - The majority ofp-tert-butylcalix[4]arene inclusioncompounds are 4-fold symmetric in the solid state,with the guest molecular and the host symmetry axes approximatelyaligned. In contrast, nitrobenzene (and relatedguests) induces a permanent symmetry-reducing distortion of thep-tert-butylcalix[4]arene compoundand occupiesa position in which the guest molecular axis is no longer aligned withthat of the host. These compounds have beencharacterized by single-crystal X-ray diffraction as well as13C CP-MAS and 2H NMR in the solid state.Introductionof propane as a second, minority guest in sufficient quantities inducesthe alignment of the nitrobenzene molecularaxis with the host C4 symmetry axis.Nitrobenzene-d5 guest dynamics in thesymmetric and asymmetric structuresreveal a much stronger host·guest interaction in the latter.The nature of the asymmetry is due to a cooperativeeffect rather than any intrinsic property of the individualp-tert-butylcalix[4]arene·guestunits. In general, this workgive initial insight into the suitability of thep-tert-butylcalixarene[4]areneframework for crystal engineering andillustrates the close connection between dynamics and lattice symmetryand structure.
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