Electronic structure and optical properties of boron difluoride naphthaloyl- and anthracenoylacetonates
| Autor: | A. G. Mirochnik, S. A. Tikhonov, Aleksandr V. Borisenko, I. B. L’vov, I. S. Os’mushko, Elena V. Fedorenko, Vitaliy I. Vovna |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Difluoride Biophysics 02 engineering and technology General Chemistry Electronic structure Time-dependent density functional theory 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Biochemistry Bond order Atomic and Molecular Physics and Optics 0104 chemical sciences Condensed Matter::Materials Science Excited state Bathochromic shift Physics::Atomic and Molecular Clusters Physical chemistry 0210 nano-technology Spectroscopy Luminescence |
| Zdroj: | Journal of Luminescence. 195:79-86 |
| ISSN: | 0022-2313 |
| DOI: | 10.1016/j.jlumin.2017.11.025 |
| Popis: | Electronic structure and optical properties of boron difluoride naphthaloyl- (I) and anthracenoylacetonates (II) have been studied by the methods of photoelectron, absorption, luminescence spectroscopy as well as by quantum chemistry (DFT and TDDFT). In contrast with compound (I), the correlation of energies and types of transitions in excited states between compound (II) and anthracene molecule are ascertained. In addition, the bathochromic shift of the luminescence band maximum and decrease of luminescence quantum yield are detected. The decrease of luminescence quantum yield correlates with the reduction of C-C bond order between chelate ring and substituting group and with the decrease of the excited state lifetime. The good agreement between UV/X-ray photoelectron spectra data and Kohn-Sham orbital energies and structure confirms the reliability of the results of quantum-chemical modeling. |
| Databáze: | OpenAIRE |
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