Mixed-valence compounds as polarizing agents for Overhauser dynamic nuclear polarization in solids

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Mixed-valence compounds as polarizing agents for Overhauser dynamic nuclear polarization in solids
 
Gurinov, Andrei; Benedikt, Sieland; Kuzhelev, Andrey; Elgabarty, Hossam; Kühne, Thomas D; Prisner, Thomas; Paradies, Jan; Baldus, Marc; Ivanov, Konstantin L; Pylaeva, Svetlana
(2021) Angewandte Chemie-International Edition, volume 60, issue 28, pp. 15371 - 15375
(Article)
Abstract
Herein, we investigate a novel set of polarizing agents—mixed-valence compounds—by theoretical and experimental methods and demonstrate their performance in high-field dynamic nuclear polarization (DNP) NMR experiments in the solid state. Mixed-valence compounds constitute a group of molecules in which molecular mobility persists even in solids. Consequently, such polarizing agents can ... read more
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Keywords: DNP in solids, Overhauser effect, ab initio calculations, mixed valence compounds, molecular dynamics, Catalysis, General Chemistry
DOI: https://doi.org/10.1002/anie.202103215
ISSN: 1433-7851
Publisher: John Wiley and Sons Ltd
Note: Funding Information: This work has been supported by iNEXT-Discovery, grant number 871037, funded by the Horizon 2020 program of the European Commission. Svetlana Pylaeva would like to thank Prof. Matvey Fedin, Dr. Yury Lebedev for fruitful discussions of EPR experiments and organic synthesis. HE acknowledges the DFG for funding his temporary position as a principal investigator (Eigene Stelle). TDK acknowledges funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement no. 716142). The generous allocation of supercomputer time by the Paderborn Center for Parallel Computing (PC2) is kindly acknowledged. JP acknowledges the DFG for funding (PA1562-14/1). The DNP experiments were supported by the Dutch Research Council (NWO grants 700.11.344 and 700.58.102 to MB). Open access funding enabled and organized by Projekt DEAL. Funding Information: This work has been supported by iNEXT‐Discovery, grant number 871037, funded by the Horizon 2020 program of the European Commission. Svetlana Pylaeva would like to thank Prof. Matvey Fedin, Dr. Yury Lebedev for fruitful discussions of EPR experiments and organic synthesis. HE acknowledges the DFG for funding his temporary position as a principal investigator (Eigene Stelle). TDK acknowledges funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement no. 716142). The generous allocation of supercomputer time by the Paderborn Center for Parallel Computing (PC2) is kindly acknowledged. JP acknowledges the DFG for funding (PA1562‐14/1). The DNP experiments were supported by the Dutch Research Council (NWO grants 700.11.344 and 700.58.102 to MB). Open access funding enabled and organized by Projekt DEAL. Publisher Copyright: © 2021 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH
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