ArticleInorganic chemistry2021
A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra.
Article in Inorganic chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
- The fine effects of high magnetic fields on hyperfine shifts.Chemical science · 2026Article
- Tracking Structural and Electron Spin Density Changes in a Cooperative MnAngewandte Chemie (International ed. in English) · 2026Article
- Applications of Fast Iterative Filtering in NMR Spectroscopy: Baseline Correction.Magnetic resonance in chemistry : MRC · 2025Article
- Extracting Trends From NMR Data With TrAGICo: A Python Toolbox.Magnetic resonance in chemistry : MRC · 2025Article
- Theory of Field-Dependent NMR Shifts in Paramagnetic Molecules.Journal of chemical theory and computation · 2025Article
- Shedding Light on the Electron Delocalization Pathway at the [FeInorganic chemistry · 2025Article
- Not Just Another Crystal Field Software.Journal of computational chemistry · 2025Article
- Article
- Paramagnetic NMR to study iron sulfur proteins:Journal of biomolecular NMR · 2023Article
- Ligand-Capped Cobalt(II) Multiplies the Value of the Double-Histidine Motif for PCS NMR Studies.Journal of the American Chemical Society · 2023Article
- A dysprosium single molecule magnet outperforming current pseudocontact shift agents.Chemical science · 2022Article
- Observability of Paramagnetic NMR Signals at over 10 000 ppm Chemical Shifts.Angewandte Chemie (International ed. in English) · 2021Article
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Authors and funding
9 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Quantum chemical methods for calculating paramagnetic NMR observables are becoming increasingly accessible and are being included in the inorganic chemistry practice. Here, we test the performance of these methods in the prediction of proton hyperfine shifts of two archetypical high-spin pentacoordinate nickel(II) complexes (NiSAL-MeDPT and NiSAL-HDPT), which, for a variety of reasons, turned out to be perfectly suited to challenge the predictions to the finest level of detail. For NiSAL-MeDPT, new NMR experiments yield an assignment that perfectly matches the calculations. The slightly different hyperfine shifts from the two "halves" of the molecules related by a pseudo-
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