"TOPOLOGICAL DESCRIPTIONS (NETS) OF MOFs: A NEW PERSPECTIVE OF ANALYSIS IN CRYSTAL ENGINEERING"

MARÍA CELESTE BERNINI; GERMÁN E. GOMEZ; ELENA V. BRUSAU; GRISELDA E. NARDA; NATALIA SNEJKO; ENRIQUE GUTIÉRREZ-PUEBLA; MARÍA ÁNGELES MONGE

Santa Fé

Congreso; VIII Reunión Anual de la Asociación Argentina en Cristalografía; 2012

From the very earliest days of crystallography, simple inorganic structures were shown as ?ball-and-stick? models in which the balls were the atoms and the sticks corresponded to bonds presumed to exist between nearest-neighbor atoms. It was early realized, particularly by Wells,[1] that such models could be considered as representations or embeddings of special kinds of abstract graphs called nets. Why should we care about nets and related structural aspects of crystals? First and foremost, as chemists we recognize that the very core of our science lies in describing, and perhaps understanding, how atoms organize themselves, sometimes with our help, in chemical compounds[2]. Such knowledge is also essential to designed synthesis of Molecular Materials, from the simpler Inorganic Complexes, Organic Solvates or Salts (for example, in crystalline drugs), to the more complex structures of Covalent Organic Fameworks (COFs) and Metal Organic Frameworks (MOFs) or Coodination Polymers. In this work, we will put particular emphasis in the analysis of MOFs structures to obtain the ?underlying topology? that means to extract the innate structure of the net associated with such crystal structure. In this sense, a process of deconstruction allows to simplify the whole structure into its fundamental units without losing their chemical significance. References [1] Wells, A. F. Three-Dimensional Nets and Polyhedra; Wiley: New York, 1977. [2] M. O´Keefe, O. M. Yaghi Chem. Rev., 2012, 112 (2), pp 675?702.