Properties of metal-organic materials from accurate electron density determination

The electron density is the fundamental property of matter. The behavior of a material is strictly connected with the way in which electrons are distributed and move. Very accurate determinations of the electron density distribution are now possible, even in complex molecules or solids containing heavy metal atoms and therefore many electrons. Both theoretical (mainly, ab initio molecular orbital calculations) and experimental (X-ray diffraction) techniques serve this purpose and are often complementary. The analysis of chemical bonding is the first step to predict the behavior of a material. This is particularly cogent when a mixed character bonding is present, as it often occurs in organometallic species. More recently, many theoretical progresses were made to use electron density distribution also for interpretation and quantification of intermolecular interactions. These studies found many applications in biomolecular chemistry, whereas less attention was paid so far to metal-organic coordination polymers. These species are very interesting because they can produce multi-dimensional infinite networks able to host, select and organize guest molecules carrying specific properties sometime combined with the framework electronic, optic or magnetic behavior. In this field, the accurate electron density distribution is fundamental to understand, for example, the interaction between the framework and the guest (therefore predicting the most efficient supramolecular organization) or to predict the actual property of the material. This project aims to use the huge potentiality of electron density analysis for interpretation of chemical bonding and supramolecular assembly as well as for prediction of properties in metal-organic molecular materials. X-ray single crystal diffraction, theoretical ab initio or semi empirical calculations will be used in combination.

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