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Shenderovich, Ilya G.

The Scope of the Applicability of Non‐relativistic DFT Calculations of NMR Chemical Shifts in Pyridine‐Metal Complexes for Applied Applications

Shenderovich, Ilya G. (2024) The Scope of the Applicability of Non‐relativistic DFT Calculations of NMR Chemical Shifts in Pyridine‐Metal Complexes for Applied Applications. ChemPhysChem.

Veröffentlichungsdatum dieses Volltextes: 15 Feb 2024 05:42
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.55548


Zusammenfassung

Heavy metals are toxic, but it is impossible to stop using them. Considering the variety of molecular systems in which they can be present, the multicomponent nature and disorder of the structure of such systems, one of the most effective methods for studying them is NMR spectroscopy. This determines the need to calculate NMR chemical shifts for expected model systems. For elements beyond the ...

Heavy metals are toxic, but it is impossible to stop using them. Considering the variety of molecular systems in which they can be present, the multicomponent nature and disorder of the structure of such systems, one of the most effective methods for studying them is NMR spectroscopy. This determines the need to calculate NMR chemical shifts for expected model systems. For elements beyond the third row of the periodic table, corrections for relativistic effects are necessary when calculating NMR parameters. Such corrections may be necessary even for light atoms due to the shielding effect of a neighboring heavy atom. This work examines the extent to which non-relativistic DFT calculations are able to reproduce experimental 15N and 113Cd NMR chemical shift tensors in pyridine-metal coordination complexes. It is shown that while for the calculation of 15N NMR chemical shift tensors there is no real need to consider relativistic corrections, for 113Cd, on the contrary, none of the tested calculation methods could reproduce the experimentally obtained tensor to any extent correctly.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftChemPhysChem
Verlag:Wiley
Datum23 Januar 2024
InstitutionenChemie und Pharmazie > Zentrale Analytik
Identifikationsnummer
WertTyp
10.1002/cphc.202300986DOI
Stichwörter / KeywordsNMR spectroscopy · Density functional calculations · Transition metals · Solid-state structures · Noncovalent interactions
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-555487
Dokumenten-ID55548

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