Nuclear Magnetic Resonance Applied to Paramagnetic Molecules

A special issue of Magnetochemistry (ISSN 2312-7481).

Deadline for manuscript submissions: 31 March 2025 | Viewed by 1389

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Department of Chemistry, University of Wyoming, Laramie, WY 82071, USA
Interests: NMR; cancer drugs; malaria; solution structure determination; interfacial phenomena; colloidal dispersion gels
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Dear Colleagues,

Paramagnetic subtances, rendered so by metal centers or chemical radicals, are found in natural materials ranging from biological molecules to soil and rock samples. In some cases, the presence of paramagnetic metal centers or radicals is important, enabling the material to perform a specific important task. In other cases, the extraction of paramagnetic impurities from the material of interest is very challenging, if not impossible. When paramagnetic molecules are studied via NMR, their spectra exhibit features (chemical shift and line width of the NMR signals) that differ dramatically from those generated by the diamagnetic version of the molecule. In recent decades, significant effort has been dedicated to collecting and analyzing the NMR spectra of paramagnetic molecules.

The aim of this Special Issue of Magnetochemistry is to collect papers describing research work that either interprets the NMR spectra of paramagnetic molecules or describes strategies and/or new methodologies that facilitate the analysis and collection of paramagnetic NMR data.

Dr. Teresa Lehmann
Guest Editor

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Keywords

  • paramagnetism
  • unpaired electrons
  • metal centers
  • chemical radicals
  • paramagnetic materials
  • NMR

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Published Papers (1 paper)

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Research

13 pages, 1262 KiB  
Article
Paramagnetic Solid-State NMR Study of Solid Solutions of Cobaltocene with Ferrocene and Nickelocene
by Gabrielle E. Harmon-Welch, Vladimir I. Bakhmutov and Janet Blümel
Magnetochemistry 2024, 10(8), 58; https://doi.org/10.3390/magnetochemistry10080058 - 15 Aug 2024
Viewed by 998
Abstract
The metallocenes ferrocene (Cp2Fe, 1), nickelocene (Cp2Ni, 2), and cobaltocene (Cp2Co, 3) crystallize in the same space group (P21/a) and they have the same shape and similar size. Therefore, they form solid [...] Read more.
The metallocenes ferrocene (Cp2Fe, 1), nickelocene (Cp2Ni, 2), and cobaltocene (Cp2Co, 3) crystallize in the same space group (P21/a) and they have the same shape and similar size. Therefore, they form solid solutions with random distribution of the different molecules when crystallized from solution. Alternatively, the solid metallocenes can be ground together manually, and the solid solutions form at any molar ratio within minutes. The metallocenes 2 and 3 are paramagnetic. Solid solutions of 1/3 and 2/3 have been studied by paramagnetic solution and solid-state NMR spectroscopy. The effect of the paramagnetic species on the other components in the solid solutions has been investigated. The impact on the chemical shifts is limited. However, the halfwidths and the signal shapes, as defined by the rotational sideband intensities, change with increasing amounts of paramagnetic components. The 1H T1 relaxation times are shortened for diamagnetic protons in the presence of paramagnetic metallocenes in the solid solutions. It has been demonstrated that all metallocenes mix at the molecular level within the polycrystalline samples. The EPR spectra of the solid solutions are dominated by the most intensive signal of any paramagnetic metallocene in the solid samples. Full article
(This article belongs to the Special Issue Nuclear Magnetic Resonance Applied to Paramagnetic Molecules)
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