The duality of electron localization and covalency in lanthanide and actinide metallocenes
Danil E. Smiles, Enrique R. Batista, Corwin H. Booth, David L. Clark, Jason M. Keith, Stosh A. Kozimor, Richard L. Martin, Stefan G. Minasian, David K. Shuh, S. Chantal E. Stieber, Tolek Tyliszczak
Abstract
Unequivocal experimental evidence for carbon 2p and cerium 4f orbital mixing in cerocene, Ce(C<sub>8</sub>H<sub>8</sub>)<sub>2</sub>is provided from carbon K-edge and Ce M<sub>5,4</sub>-edge X-ray absorption spectroscopies and corroborated with DFT and configuration interaction calculations.
Topics & Concepts
LanthanideCeriumActinideElectronMixing (physics)CrystallographyDuality (order theory)Materials scienceChemistryComputational chemistryInorganic chemistryPhysical chemistryPhysicsNuclear physicsIonOrganic chemistryMathematicsQuantum mechanicsDiscrete mathematicsRadioactive element chemistry and processingLanthanide and Transition Metal ComplexesOrganometallic Complex Synthesis and Catalysis