title: Formation and characterization of the CuO(5), CuO(4) and CuO(4)(-) complexes in solid argon.
abstract: Matrix isolation infrared spectra and quantum chemical calculations of the copper dioxygen/ozonide complexes, CuO(5), CuO(4) and CuO(4)(-) are reported. These oxygen-rich species were prepared by reactions of laser-evaporated copper atoms with dioxygen or ozone in solid argon. The CuO(5) complex was determined to be a superoxo copper ozonide complex, in which both the superoxo and ozonide ligands are side-on bonded to the copper center. It was predicted to have a (4)A(1) ground state with planar C(2v) symmetry. Besides CuO(5), the previously observed CuO(4) complex and a new CuO(4)(-) anion were also formed. The CuO(4) complex was characterized to be a side-on bonded copper disuperoxide complex, which has a (4)B(2u) ground state with planar D(2h) symmetry. The CuO(4)(-) anion was characterized to be a disuperoxide complex with both superoxide ligands coordinated to the Cu center in an end-on fashion having a (3)A(u) ground state with planar C(2h) symmetry.
authors.affiliation: Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Advanced Materials Laboratory, Fudan University, Shanghai 200433, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Gong
authors.forename: Mingfei
authors.initials: M
authors.lastname: Zhou
mesh_terms: D001128:Argon / Q000737:chemistry*; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D008956:Models, Chemical; D010100:Oxygen / Q000737:chemistry*; D010126:Ozone / Q000737:chemistry; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D010126:Ozone; D001128:Argon; D003300:Copper; D010100:Oxygen