Mesogenic coordination polymers based on bimetallic carboxylates: Properties and supramolecular structure

M. A. CASTRO; A. R. ROITBERG; F. D. CUKIERNIK

Fortaleza (Brasil)

Congreso; XIII BRAZILIAN MEETING ON INORGANIC CHEMISTRY; 2006

Mesogenic coordination polymers based on bimetallic carboxylates: Properties and supramolecular structure. María Ana Castro1, Adrian Roitberg2, Fabio Cukiernik1 1 DQIAQF/INQUIMAE, FCEyN, UBA, Argentina. 2 Quantum Theory Project, University of Florida, FL, USA. Keyword: ruthenium carboxylates, molecular modeling, coordination polymers Abstract: Liquid-crystalline coordination polymers form a class of materials expected to present novel properties derived from the possibility of combining the properties of 1-D or 2-D organized metallic centers with the fluidity and anisotropy of LC phases and the processability of polymers. Studying the LC characteristics of Ru carboxylates, we were able to suggest appropriate models for the molecular and supramolecular structures in the LC phase, a key factor regarding physical properties. In order to be able to prepare such materials with selected properties, we have undertaken a quantum mechanical exploration over a wide variety of equatorial/axial ligand combinations. We present in this communication the first results, showing that our methodology correctly reproduces the experimental trends in molecular and supramolecular geometries, IR and UV/Vis spectra, molecular orbitals, electron and spin density and magnetic coupling. Therefore, it is useful for predicting the properties of non-synthesized compounds.