Electronic Structure of the [Cu(Salen)] Complex and the Chemical State of Its Atoms Studied by Photoelectron Spectroscopy and Quantum-Chemical Calculations
P. M. Korusenko, A. V. Koroleva, A. A. Vereshchagin, K. P. Katin, O. V. Petrova, D. V. Sivkov, O. V. Levin, A. S. Vinogradov
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引用次数: 0
Abstract
The electronic structure of the [Cu(Salen)] complex was studied and the chemical state of its atoms was characterized by X-ray and ultraviolet photoelectron spectroscopy combined with density functional theory calculations. It was found that the presence of a complexing Cu atom leads to the electron density redistribution not only on the nitrogen and oxygen atoms involved in the CuO2N2 coordination center but also on the carbon atoms of the salen ligand. The valence orbitals of the atoms of the CuO2N2 coordination center were found to make the predominant contribution to the highest occupied molecular orbital, and the 3d atomic orbitals of Cu were shown to be distributed over molecular orbitals in the binding energy ranges of 2–4 and 6–11 eV.
摘要 通过 X 射线和紫外光电子能谱结合密度泛函理论计算，研究了[Cu(Salen)]配合物的电子结构及其原子的化学状态。研究发现，络合 Cu 原子的存在不仅导致电子密度重新分布在 CuO2N2 配位中心的氮原子和氧原子上，而且还导致电子密度重新分布在沙伦配体的碳原子上。研究发现，CuO2N2 配位中心原子的价轨道对最高占据的分子轨道做出了主要贡献，而 Cu 的 3d 原子轨道则分布在结合能范围为 2-4 和 6-11 eV 的分子轨道上。
期刊介绍：
Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.
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