Abstract:

Electronic structure calculations of rare-earth and actinide organometallic complexes are intrinsically challenging due to competition between metal oxidation states, near-degeneracies among 6s-, 5d-, and 4f-orbitals, and relativistic effects. In this talk, I will demonstrate that density functional approximations (DFAs), particularly (hybrid) meta-GGA functionals such as TPSS and TPSSh, can serve as effective and reliable tools for understanding and advancing rare-earth and actinide chemistry.

Abstract:

Abstract:

Catecholate-type ligands on transition metals have demonstrated the ability to act as proton and electron reservoirs, enabling diverse chemical transformations. This dissertation investigates how redox-active amidophenolate ligands control the electronic structure, reactivity and physical properties of transition metal complexes.