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

URN to cite this document:: urn:nbn:de:bvb:355-epub-555487
DOI to cite this document:: 10.5283/epub.55548

Shenderovich, Ilya G.

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Date of publication of this fulltext: 15 Feb 2024 05:42

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Abstract

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 ...