Time- and site-resolved kinetic NMR for real-time monitoring of off-equilibrium reactions by 2D spectrotemporal correlations

Michael J. Jaroszewicz, Mengxiao Liu, Jihyun Kim, Guannan Zhang, Yaewon Kim, Christian Hilty () and Lucio Frydman ()
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Michael J. Jaroszewicz: Weizmann Institute of Science
Mengxiao Liu: Texas A&M University
Jihyun Kim: Texas A&M University
Guannan Zhang: Texas A&M University
Yaewon Kim: Texas A&M University
Christian Hilty: Texas A&M University
Lucio Frydman: Weizmann Institute of Science

Nature Communications, 2022, vol. 13, issue 1, 1-10

Abstract: Abstract Nuclear magnetic resonance (NMR) spectroscopy provides detailed information about dynamic processes through line-shape changes, which are traditionally limited to equilibrium conditions. However, a wealth of information is available by studying chemical reactions under off-equilibrium conditions—e.g., in states that arise upon mixing reactants that subsequently undergo chemical changes—and in monitoring the reactants and products in real time. Herein, we propose and demonstrate a time-resolved kinetic NMR experiment that combines rapid mixing techniques, continuous flow, and single-scan spectroscopic imaging methods, leading in unison to a 2D spectrotemporal NMR correlation that provides high-quality kinetic information of off-equilibrium chemical reactions. These kinetic 2D NMR spectra possess a high-resolution spectral dimension revealing the individual chemical sites, correlated with a time-independent, steady-state spatial axis that delivers information concerning temporal changes along the reaction coordinate. A comprehensive description of the kinetic, spectroscopic, and experimental features associated with these spectrotemporal NMR analyses is presented. Experimental demonstrations are carried out using an enzymatically catalyzed reaction leading to site- and time-resolved kinetic NMR data, that are in excellent agreement with control experiments and literature values.

Date: 2022
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DOI: 10.1038/s41467-022-28304-w

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