Photoelectron spectra and electronic structure of nitrogen analogues of boron β-diketonates with aromatic substituents
| Autor: | Aleksandr V. Borisenko, S. A. Tikhonov, Vitaliy I. Vovna |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Radiation
010304 chemical physics Chemistry Ligand Heteroatom chemistry.chemical_element Electronic structure 010402 general chemistry Condensed Matter Physics Photochemistry 01 natural sciences Nitrogen Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Crystallography chemistry.chemical_compound 0103 physical sciences Density functional theory Physical and Theoretical Chemistry Benzene Boron Spectroscopy Ultraviolet photoelectron spectroscopy |
| Zdroj: | Journal of Electron Spectroscopy and Related Phenomena. 213:32-38 |
| ISSN: | 0368-2048 |
| DOI: | 10.1016/j.elspec.2016.11.010 |
| Popis: | The electronic structure of three nitrogen analogoues of boron β-diketonates containing aromatic substituents was studied by the ultraviolet photoelectron spectroscopy and within the density functional theory. In order to determine effects of heteroatom substitution in the chelate ligand, a comparative analysis was carried out for the electronic structure of three model compounds. In a range of model compounds, the HOMO's nature was revealed to be the same. The HOMO-1 orbital of nitrogen containing compounds is determined by the presence of lone electron pairs of nitrogen. In a range of the complexes under study, the influence of aromatic substituents on the electronic structure was defined. In the imidoylamidinate complex, in contrast to formazanates and β-diketonates, it was found the absence of any noticeable mixing of π-orbitals of the chelate and benzene rings. It was shown that within energy range to 11 eV, the calculated results reproduce well the energy differences between the ionized states of complexes. |
| Databáze: | OpenAIRE |
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