Donor Radii in Rare-Earth Complexes.

ABSTRACT: We present a set of donor radii for the rare-earth cations obtained from the analysis of structural data available in the Cambridge Structural Database (CSD). Theoretical calculations using density functional theory (DFT) and wave function approaches (NEVPT2) demonstrate that the Ln-donor distances can be broken down into contributions of the cation and the donor atom, with the minimum in electron density (ρ) that defines the position of (3,-1) critical points corresponding well with Shannon's crystal radii (CR). Subsequent linear fits of the experimental bond distances for all rare earth cations (except Pm³⁺) afforded donor radii (r_D) that allow for the prediction of Ln-donor distances regardless of the nature of the rare-earth cation and its oxidation

SUBMITTER: Harriswangler C 

PROVIDER: S-EPMC10583196 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature