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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Detalles Bibliográficos
Autores principales: Ravera, Enrico, Gigli, Lucia, Czarniecki, Barbara, Lang, Lucas, Kümmerle, Rainer, Parigi, Giacomo, Piccioli, Mario, Neese, Frank, Luchinat, Claudio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7877564/
https://www.ncbi.nlm.nih.gov/pubmed/33478214
http://dx.doi.org/10.1021/acs.inorgchem.0c03635

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