Solid-state NMR of a paramagnetic DIAD-FeII catalyst: Sensitivity, resolution enhancement, and structure-based assignments

Gwendal Kervern, Guido Pintacuda, Yong Zhang, Eric Oldfield, Charbel Roukoss, Emile Kuntz, Eberhardt Herdtweck, Jean-Marie Maurice Basset, Sylvian Cadars, Anne Lesage, Christophe Copéret, Lyndon Emsley*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

90 Scopus citations


A general protocol for the structural characterization of paramagnetic molecular solids using solid-state NMR is provided and illustrated by the characterization-of a high-spin FeII catalyst precursor. We show how good NMR performance can be obtained on a molecular powder sample at natural abundance by using very fast (> 30 kHz) magic angle spinning (MAS), even though the individual NMR resonances have highly anisotropic shifts and very short relaxation times. The results include the optimization of broadband heteronuclear (proton-carbon) recoupling sequences for polarization transfer; the observation of single or multiple quantum correlation spectra between coupled spins as a tool for removing the inhomogeneous bulk magnetic susceptibility (BMS) broadening; and the combination of NMR experiments and density functional theory calculations, to yield assignments.

Original languageEnglish (US)
Pages (from-to)13545-13552
Number of pages8
JournalJournal of the American Chemical Society
Issue number41
StatePublished - Oct 18 2006

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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