Formation and characterization of the CuO5, CuO4 and CuO4− complexes in solid argon
文献信息
Yu Gong, Mingfei Zhou
Matrix isolation infrared spectra and quantum chemical calculations of the copper dioxygen/ozonide complexes, CuO5, CuO4 and CuO4− are reported. These oxygen-rich species were prepared by reactions of laser-evaporated copper atoms with dioxygen or ozone in solid argon. The CuO5 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 4A1 ground state with planar C2v symmetry. Besides CuO5, the previously observed CuO4 complex and a new CuO4− anion were also formed. The CuO4 complex was characterized to be a side-on bonded copper disuperoxide complex, which has a 4B2u ground state with planar D2h symmetry. The CuO4− anion was characterized to be a disuperoxide complex with both superoxide ligands coordinated to the Cu center in an end-on fashion having a 3Au ground state with planar C2h symmetry.
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Organic Preparations and Procedures International

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




