Abstract
The value of adopting a multiply-pronged experimental and computational approach in the study of organic solids is illustrated by summarizing some of our recent investigations of urea inclusion compounds containing diacyl peroxides or n-alkanes as the guest component. Structural and dynamic properties of these systems have been probed using single crystal X-ray diffraction, powder X-ray diffraction, 2H nmr spectroscopy, and computer simulation (Monte Carlo methods).