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Observability of paramagnetic NMR signals at over 10 000 ppm chemical shifts: dedicated to Prof. Frank H. Köhler on the occasion of his 80th birthday

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We report an experimental observation of 31P NMR resonances shifted by over 10 000 ppm (meaning percent range, and a new record for solutions), and similar 1H chemical shifts, in an intermediate-spin square planar ferrous complex [tBu(PNP)Fe-H], where PNP is a carbazole-based pincer ligand. Using a...

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Bibliographic Details
Main Authors: Ott, Jonas C. (Author) , Suturina, Elizaveta A. (Author) , Kuprov, Ilya (Author) , Nehrkorn, Joscha (Author) , Schnegg, Alexander (Author) , Enders, Markus (Author) , Gade, Lutz H. (Author)
Format: Article (Journal) Festschrift
Language:English
Published: 05 August 2021
In: Angewandte Chemie
Year: 2021, Volume: 133, Issue: 42, Pages: 23038-23046
ISSN:1521-3757
DOI:10.1002/ange.202107944
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Festschrift
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1002/ange.202107944
Verlag, lizenzpflichtig, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202107944
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Author Notes:Jonas C. Ott, Elizaveta A. Suturina, Ilya Kuprov, Joscha Nehrkorn, Alexander Schnegg, Markus Enders, and Lutz H. Gade
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Summary:We report an experimental observation of 31P NMR resonances shifted by over 10 000 ppm (meaning percent range, and a new record for solutions), and similar 1H chemical shifts, in an intermediate-spin square planar ferrous complex [tBu(PNP)Fe-H], where PNP is a carbazole-based pincer ligand. Using a combination of electronic structure theory, nuclear magnetic resonance, magnetometry, and terahertz electron paramagnetic resonance, the influence of magnetic anisotropy and zero-field splitting on the paramagnetic shift and relaxation enhancement is investigated. Detailed spin dynamics simulations indicate that, even with relatively slow electron spin relaxation (T1 ≈10−11 s), it remains possible to observe NMR signals of directly metal-bonded atoms because pronounced rhombicity in the electron zero-field splitting reduces nuclear paramagnetic relaxation enhancement.
Item Description:Gesehen am 15.12.2022
Physical Description:Online Resource
ISSN:1521-3757
DOI:10.1002/ange.202107944

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