RESOLUCIÓN Y REFINAMIENTO DE ESTRUCTURAS CRISTALINAS A PARTIR DE DATOS DE DIFRACCIÓN DE RAYOS – X EN POLVOS

Abstract

This thesis is framed within the field of the structural study of molecular materials. In this context, the materials based on molecules have been of interest due to their technologic properties applied to heterogeneous catalysis as a broad role in the chemical industry in general and in particular petrochemical, separation processes of mixture of gases, hydrogen storage, and environmental remediation oriented to adsorption of toxic species, among others. The atomic level study of the structural properties will let envisage the material behavior for a given application. In this work are emphasized the abilities of the X - ray diffraction technique for the structural determination of the polycrystalline materials through data registered using sincrotron radiation font and conventional radiation font. It is analyzed the scope and resolution strategies of a series of compounds, where along the work it has tried to highlight the most important steps in all the structural determination process. Applying the development strategies, it has determined the structures of three compounds belonging to the family of the mixed layered of stoichiometry TAxTB1-x(H2O)2[Ni(CN)4]·H2O (T = Co, Mn, Cu y Ni), through isoestructural information of already compounds reported. On the other hand, it is reported the structure of two imidazolates compounds, which complementary data from techniques spectroscopies, thermogravimetry and elemental analysis technique are an option to introduce a priori information in the structural study. Finally, the structural determination and crystallographic analysis, allow boarding the interactions that govern the crystalline packaging, and distortions in the molecular structures, where these and more other properties are determined by the molecular block and self assembly elements.