Abstract

Non-bonded potential energies have been calculated for CCl 3Z guest molecules (Z = H, F, Cl, Br, I, CH 3, CF 3, CN or NO 2) in the trigonal cavities of the clathrates formed by Dianin's compound 4- p-hydroxyphenyl-2,2,4-trimethylchroman ( 1) and its mercapto analogue 4- p-mercaptophenyl-2,2,4-trimethylchroman ( 2). The volume ratio of guest molecule to cavity, the packing density, predominates in the order-disorder effect and in the molecular reorientation of these molecules in the cavities. Consequently, a disordered structure with a high degree of translational-rotational freedom is obtained when the volume of Z is small or the cavity relatively large. Intramolecular reorientations are discussed. ▪

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