NOAH NMR Supersequences for in situ Characterization of C-H Functionalization

• Applicant: Professor Dr. Robert Geitner
• Subject Area: Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 549144052

The in situ observation of chemical reactions, especially homogeneous catalytic reactions, is a powerful technique to elucidate reaction mechanisms and thus improve reactions in a targeted manner. NOAH super-sequences are special NMR pulse sequences that allow an accelerated acquisition of 2D NMR spectra by sharing the 1H magnetization in several experiments. Thus, these NOAH pulse sequences are particularly interesting for in situ reaction monitoring but have not yet been systematically investigated in this context. Our project addresses this knowledge gap by exploring the possibilities of NOAH super-sequences using the C-H functionalizations of simple hydrocarbons as an example reaction. To achieve this goal, the time and spectral resolution of 2D NOAH spectra will be compared with those of established 2D experiments. Subsequently, the NOAH pulse sequences are used for the in-situ observation of Rh-catalyzed C-H functionalizations of hydrocarbons such as toluene and heptane. As known from our published articles on the topic, this reaction follows a complex mechanism with different molecular species that will be structurally characterized by the in situ application of NOAH sequences. Consequently, the project not only provides fundamental answers to the use of NOAH pulse sequences for in situ reaction monitoring, but also delivers mechanistic insights into the catalytic C-H functionalization of hydrocarbons.

• DFG Programme: Research Grants