Pa. Schofield et al., UNUSUAL CONFORMATIONAL BEHAVIOR IN THE CHLOROCYCLOHEXANE THIOUREA INCLUSION COMPOUND - A THEORETICAL RATIONALIZATION, Journal of the Chemical Society, Chemical Communications, (16), 1993, pp. 1293-1295
A theoretical approach, developed recently for the prediction and rati
onalization of structural properties of one-dimensional inclusion comp
ounds, has been applied to the chlorocyclohexane/thiourea inclusion co
mpound; the analysis provides theoretical justification for the observ
ation that the preferred conformation of chlorocyclohexans within the
thiourea tunnel structure is the axial conformation, and confirms that
the optimum periodicity of the guest molecules along the tunnel is co
mmensurate with the thiourea host structure.