Intermolecular interactions in molecular crystals studied by ab initio methods: From isolated interactions to patterns and crystals

摘要

The rationalization of the properties of molecular crystals is a necessary step towards the design of crystals which present enhanced technological interest, such as conductivity [1] or magnetism [2], to cite some. Some molecular crystals are known to present interesting technological properties and these properties depend on the crystal structure. Thus, being able to design and grow crystals which present specific relative orientations among the constituent molecules is becoming increasingly interesting for the design of new materials and this goal requires a rationalization of the crystal packing of the known structures and of the ways one can force that packing to change [3,4]. One can only arrive to that degree of control if, firstly, the properties of the intermolecular interactions are fully understood and, secondly, one has a model to rationalize the way in which intermolecular interactions work collectively in the crystal. In this chapter we will describe how ab initio computations can help in both fields.