Unusual conformational behaviour in the chlorocyclohexane/thiourea inclusion compound: a theoretical rationalization
Abstract
A theoretical approach, developed recently for the prediction and rationalization of structural properties of one-dimensional inclusion compounds, has been applied to the chlorocyclohexane/thiourea inclusion compound; the analysis provides theoretical justification for the observation that the preferred conformation of chlorocyclohexane within the thiourea tunnel structure is the axial conformation, and confirms that the optimum periodicity of the guest molecules along the tunnel is commensurate with the thiourea host structure.