The duality of electron localization and covalency in lanthanide and actinide metallocenes.

ABSTRACT: Previous magnetic, spectroscopic, and theoretical studies of cerocene, Ce(C₈H₈)₂, have provided evidence for non-negligible 4f-electron density on Ce and implied that charge transfer from the ligands occurs as a result of covalent bonding. Strong correlations of the localized 4f-electrons to the delocalized ligand π-system result in emergence of Kondo-like behavior and other quantum chemical phenomena that are rarely observed in molecular systems. In this study, Ce(C₈H₈)₂ is analyzed experimentally using carbon K-edge and cerium M_5,4-edge X-ray absorption spectroscopies (XAS), and computationally using configuration interaction (CI) calculations and density functional theory (DFT) as well as time-dependent DFT (TD

SUBMITTER: Smiles DE 

PROVIDER: S-EPMC8157540 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature