Combining advanced ultra-wideline ssNMR spectroscopy with XRPD and Computational Chemistry to study organo-metallic and frameworks materials

Coordination polymers/metal-organic frameworks (MOFs) and zeolites are two common framework materials with tunable pore diameter and tailored properties. They are suitable for gas storage, adsorption, chemical sensors, drug delivery and catalysis. Active centers are sites in the framework structures at which reactions occur - catalysis, sorption, binding reactions etc. Usually the active centers are metal atoms, which have quadrupolar character providing extremely broad and shape-complicated NMR pattern. Description of such sites is very difficult by all possible analytical techniques. However, their detailed structural analysis is necessary for elucidation of the role each material possesses in the investigated systems. So called NMR crystallography comprised of solid-state NMR and X-ray diffraction techniques combined with quantum-chemical calculations, is very suitable method for this purpose allowing for deep insight into the structure on atomic level.