Mi. Ogden et al., An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures, CHEM COMMUN, (17), 2001, pp. 1626-1627
We report the first quantum mechanical calculations of p-tert-butylcalix[4]
arene inclusion complexes in the crystalline state with geometrical aspects
demonstrating good agreement with experiment, while comparison of the conf
igurations calculated for an isolated complex and in the crystal, illustrat
e that crystal packing forces contribute to the observed structure of the h
ost-guest assembly.