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A Paramagnetic NMR Spectroscopy Toolbox for the Characterisation of Paramagnetic/Spin-Crossover Coordination Complexes and Metal-Organic Cages.

ABSTRACT: The large paramagnetic shifts and short relaxation times resulting from the presence of a paramagnetic centre complicate NMR data acquisition and interpretation in solution. As a result, NMR analysis of paramagnetic complexes is limited in comparison to diamagnetic compounds and often relies on theoretical models. We report a toolbox of 1D (1H, proton-coupled 13C, selective 1H-decoupling 13C, steady-state NOE) and 2D (COSY, NOESY, HMQC) paramagnetic NMR methods that enables unprecedented structural characterisation and in some cases, provides more structural information than would be observable for a diamagnetic analogue. We demonstrate the toolbox's broad versatility for fields from coordination chemistry and spin-crossover complexes to supramolecular chemistry through the characterisation of CoII and high-spin FeII mononuclear complexes as well as a Co4L6 cage.

SUBMITTER: Lehr M 

PROVIDER: S-EPMC7590057 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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A Paramagnetic NMR Spectroscopy Toolbox for the Characterisation of Paramagnetic/Spin-Crossover Coordination Complexes and Metal-Organic Cages.

Lehr Marc M   Paschelke Tobias T   Trumpf Eicke E   Vogt Anna-Marlene AM   Näther Christian C   Sönnichsen Frank D FD   McConnell Anna J AJ  

Angewandte Chemie (International ed. in English) 20200826 43

The large paramagnetic shifts and short relaxation times resulting from the presence of a paramagnetic centre complicate NMR data acquisition and interpretation in solution. As a result, NMR analysis of paramagnetic complexes is limited in comparison to diamagnetic compounds and often relies on theoretical models. We report a toolbox of 1D (<sup>1</sup>H, proton-coupled <sup>13</sup>C, selective <sup>1</sup>H-decoupling <sup>13</sup>C, steady-state NOE) and 2D (COSY, NOESY, HMQC) paramagnetic NM  ...[more]

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