Host-guest complementarity and crystal packing of intercalated layered structures

Intercalated layered structures are analyzed in order to estimate the rules governing their crystal packing. An overview is given on structural types of layered intercalates based on various types of host structures and guest species. The factors describing the host-guest complementarity in intercalated layered structures like: the character of active sites, the host-guest and guest-guest interactions, the size of guests and topology of layers are investigated and their effect on crystal packing is illustrated on examples. Special attention will be paid to the conditions for the regular ordering of guests in the interlayer space, as the requirement of structure ordering is of great importance in design of intercalates for special applications, where one has to control the interlayer porosity or electronic properties of guest molecules etc. A method of structure analysis based on a combination of molecular modeling and experiments has been worked out for intercalates. Molecular modeling (force field calculations) in conjunction with experiments (diffraction methods and vibration spectroscopy) enables us to analyze the disordered intercalated structures, where the conventional diffraction analysis fails.