How the Metal Ion Affects the ¹H NMR Chemical Shift Values of Schiff Base Metal Complexes: Rationalization by DFT Calculations.

ABSTRACT: The chemical shift (CS) values obtained by ¹H NMR spectroscopy for the hydrogen atoms of a tetradentate N₂O₂-substituted Salphen ligand (H₂L1) are differently shifted in its complexes of nickel(II), palladium(II), platinum(II), and zinc(II), all bearing the same charge on the metal ions. To rationalize the observed trends, DFT calculations have been performed in the implicit d₆-DMSO solvent in terms of the electronic effects induced by the metal ion and of the nature and strength of the metal-N and metal-O bonds. Overall, the results obtained point out that, in the complexes involving group 10 elements, the CS values show the greater shift when considering the two hydrogen atoms at a shorter distance from the coordinated

SUBMITTER: Butera V 

PROVIDER: S-EPMC10641838 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature