A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra

[Image: see text] 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 hig...

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Argitaratua izan da:Inorg Chem
Egile Nagusiak: Ravera, Enrico, Gigli, Lucia, Czarniecki, Barbara, Lang, Lucas, Kümmerle, Rainer, Parigi, Giacomo, Piccioli, Mario, Neese, Frank, Luchinat, Claudio
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: American Chemical Society 2021
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC7877564/
https://ncbi.nlm.nih.gov/pubmed/33478214
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.inorgchem.0c03635
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