UNUSUAL CONFORMATIONAL BEHAVIOR IN THE CHLOROCYCLOHEXANE THIOUREA INCLUSION COMPOUND - A THEORETICAL RATIONALIZATION

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.