Caratterizzazione ab initio di Metal Organic Frameworks a base di 3,3',5,5'-Tetra-metil-4,4'-bipirazolo

In the last decades was concomitantly recognized that Metal Organic Frameworks (MOFs), also called porous coordination polymers (PCPs), could be interesting in a number of industrially and technologically relevant applications so they have been investigated in many disciplines (inorganic, organic and solid state chemistry, but also physic, biology and pharmacology). The properties of those materials are due to their particular structure obtained by connecting metal ions with organic linkers. The metal ions own specific stereochemical requirements, while the organic linkers have the property to be shapeable and functionalizable and this leads to an infinity of possibilities in terms of possible structures. The aim of this thesis is to characterize with a computational approach the geometry, electronic structure and adsorption capability of three different MOFs having as organic linker the 3,3',5,5'-Tetra-methyl-4,4'-bipyrazole and as metal ions Zn, Co and Cu respectively. It is also shown how adsorption capability can be improved modulating the organic linker. A contribution to the development of a new and original module of the CRYSTAL code, which will allow users to perform ab inizio Molecular Dynamic (MD) calculations, has been given. The original idea was to use this new feature to add the temperature contribution in the MOFs characterization but the whole machinery is still in a test phase. However some preliminary MD calculations have been performed and some results have been reported in this work. Due to confidentiality rules only a little overview of a computational study of photoelasticity properties for some systems, required from Saint Gobain recherche, is reported.