Journal
INORGANIC CHEMISTRY
Volume 60, Issue 3, Pages 2068-2075Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.0c03635
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Funding
- Fondazione Cassa di Risparmio di Firenze
- EU-H2020 TIMB3 grant [810856]
- FET-Open HIRES-MULTIDYN grant [899683]
- Italian Ministero dell'Istruzione, dell'Universita`e della Ricerca through PRIN [2017A2KEPL]
- Progetto Dipartimenti di Eccellenza 2018-2022
- University of Florence through the Progetti Competitivi per Ricercatori
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Quantum chemical methods for calculating paramagnetic NMR observables are increasingly accessible and are being utilized in inorganic chemistry practice. The study tested the performance of these methods in predicting proton hyperfine shifts of two high-spin pentacoordinate nickel(II) complexes, showing excellent results in challenging the finest level of predictions.
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-C-2 axis, which are experimentally divided into two well-defined spin systems, are also straightforwardly distinguished by the calculations. In the case of NiSAL-HDPT, for which no X-ray structure is available, the quality of the calculations allowed us to refine its structure using as a starting template the structure of NiSAL-MeDPT.
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