A study of Dianin's inclusion compound NMR and energy calculations

Abstract

A study of static and dynamic properties of p-xylene and o-xylene guest molecules in Dianin's inclusion compound is presented. Molecular interaction energy calculations were performed to obtain the minimum energy positions and the energy barriers experienced by the guest molecules in the Dianin's cages. Complementary, solid state ²H NMR spectra were measured from partially deuterated guest and host molecules in order to determine the dynamic modes of the guests as a function of the temperature. From the lineshape and spin-lattice relaxation time measurements activation energies and rates for the detected motions are obtained. Agreements between these activation energies and the calculated energy barriers were not found. A correlated motion of the possible dynamic processes of the host and the guest molecules is suggested.