Architecture of purely organic molecular magnets: Crystal packing rationalization of some α-nitronyl nitroxides using the crystal packing functional group analysis

The main ideas of a method aimed at the rationalization of the crystal packing of molecular crystals in qualitative terms, called the crystal packing functional analysis, are presented. This method uses the information obtained from quantum chemical ab initio computations on the isolated molecule and some of its small aggregates. Its application is illustrated here to rationalize the experimental crystal packing of some α-nitronyl nitroxide radicals presenting interesting magnetic properties.