Origin and use of quantum-rotor induced polarization in NMR

• Applicants: Professor Dr. Jörg Matysik; Professor Dr. Daniel Sebastiani
• Subject Area: Analytical Chemistry ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2015 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 265750706

NMR spectroscopy is known as versatile but insensitive analytical method. To increase sensitivity, several hyperpolarisation methods as dynamic nuclear polarisation (DNP) receive presently great attention. Quantum-rotor induced polarisation (QRIP), also called Haupt-effect, originates from the coupling of nuclear spin states to rotational quantum states. Here, in a collaborative effort between spectroscopy and theory, we will aim for developing QRIP effects into a more generally applicable method for signal enhancement in NMR spectroscopy. Since the effect is mainly based on omnipresent methyl groups, this might have an enormous potential for studying proteins and polymers. There is also strong experimental evidence for involvement of the environment on the activity of a methyl group, which is beyond the present theory. To this end, we will aim for three milestones: (i) From test samples, showing the effect, we will construct structural models of the molecules in their crystal environment, (ii) from a theoretical understanding of the role of the environment we want to extract the structural motifs able to induce the QRIP effect, (iii) Testing these motifs by predictions obtained from structural databank searches to obtain full theoretical understanding of the QRIP effect.

• DFG Programme: Research Grants
• International Connection: United Kingdom
• Cooperation Partners: Professor Dr. Jens-Uwe Grabow; Professor Dr. Harald Krautscheid; Professor Dr. Malcom H. Levitt; Dr. Margarita Russina