AtomAccess: A Predictive Tool for Molecular Design and Its Application to the Targeted Synthesis of Dysprosium Single-Molecule Magnets.

ABSTRACT: Isolated dysprosocenium cations, [Dy(Cp^R)₂]⁺ (Cp^R = substituted cyclopentadienyl), have recently been shown to exhibit superior single-molecule magnet (SMM) properties over closely related complexes with equatorially bound ligands. However, gauging the crossover point at which the Cp^R substituents are large enough to prevent equatorial ligand binding, but small enough to approach the metal closely and generate strong crystal field splitting has required laborious synthetic optimization. We therefore created the computer program AtomAccess to predict the accessibility of a metal binding site and its ability to accommodate additional ligands. Here, we apply AtomAccess to identify the crossover point for equatorial coordination in [Dy(Cp<

SUBMITTER: Gransbury GK 

PROVIDER: S-EPMC10591469 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature