title: Spectroscopic Evidence for a 3d(10) Ground State Electronic Configuration and Ligand Field Inversion in [Cu(CF3)4](1-).
abstract: The contested electronic structure of [Cu(CF3)4](1-) is investigated with UV/visible/near IR spectroscopy, Cu K-edge X-ray absorption spectroscopy, and 1s2p resonant inelastic X-ray scattering. These data, supported by density functional theory, multiplet theory, and multireference calculations, support a ground state electronic configuration in which the lowest unoccupied orbital is of predominantly trifluoromethyl character. The consensus 3d(10) configuration features an inverted ligand field in which all five metal-localized molecular orbitals are located at lower energy relative to the trifluoromethyl-centered σ orbitals.
authors: Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University , Ithaca, New York 14853, United States.
authors: Richard C
authors: RC
authors: Walroth
authors: Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University , Ithaca, New York 14853, United States.
authors: James T
authors: JT
authors: Lukens
authors: Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University , Ithaca, New York 14853, United States.
authors: Samantha N
authors: SN
authors: MacMillan
authors: Cornell High Energy Synchrotron Source, Wilson Laboratory, Cornell University , Ithaca, New York 14853, United States.
authors: Kenneth D
authors: KD
authors: Finkelstein
authors: Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University , Ithaca, New York 14853, United States.
authors: Kyle M
authors: KM
authors: Lancaster
mesh_terms: D003300:Copper / Q000737:chemistry*; D008024:Ligands; D013057:Spectrum Analysis / Q000379:methods*
chemical_list: D008024:Ligands; D003300:Copper