pNMR · Pushing the Envelope of Nuclear Magnetic Resonance Spectroscopy for Paramagnetic Systems. A Combined Experimental and Theoretical Approach

A network combining 9 academic research groups and 4 collaborating industrial companies is proposed to train the next generation of PhD students and post-doctoral researchers, in developing and applying novel experimental and theoretical methods in the NMR spectroscopy of systems containing paramagnetic metals. The assembled team, with researchers distributed throughout the EU, will investigate a variety of important problems in chemistry and biology including catalysts, battery materials, metalloproteins and large protein-protein assemblies. The researchers will be trained to attack key problems that prevent the widespread usage of NMR spectroscopy as applied to paramagnetic materials, and to develop new methods to improve significantly the structural and electronic information that can be obtained from these systems. Three experimental and theoretical work programs are proposed, which build on, but also move significantly beyond the recent advances in pNMR, many of which have originated from members of this network: i) developing experimental approaches for obtaining NMR spectra from challenging paramagnetic molecules and materials, ii) extending the fundamental theoretical understanding of pNMR parameters, and facilitating their quantum-chemical implementations in first-principles software; iii) attacking relevant chemical and biological problems, with novel techniques to determine structure (e.g., of insoluble proteins and disordered battery electrode materials), dynamics and reactivity around metal centres, and exploring interactions between, e.g., biomolecules, catalytic centres and supports. Integral to the research-based training programme is the series of workshops, practical training courses, international conferences, and outreach actions, located at the different sites. These will i) train the young researchers of the network in the basics of pNMR and ii) disseminate the results of the network to the larger NMR community and to the general public.