Synthesis, electrochemical, structural and theoretical study of new derivatives of O B N and O B O heterocycles
| Autor: | Jiří Ludvík, Hana Doušová, Zdeňka Růžičková, Petr Šimůnek, František Josefík, Tomáš Mikysek, Hana Kvapilová |
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| Rok vydání: | 2017 |
| Předmět: |
Quantum chemical
Structure analysis 010405 organic chemistry Chemistry chemistry.chemical_element 010402 general chemistry Electrochemistry 01 natural sciences Redox Spectral line 0104 chemical sciences Inorganic Chemistry Computational chemistry Materials Chemistry Physical and Theoretical Chemistry Boron HOMO/LUMO |
| Zdroj: | Inorganica Chimica Acta. 455:465-472 |
| ISSN: | 0020-1693 |
| DOI: | 10.1016/j.ica.2016.08.009 |
| Popis: | Three new oxazaborine and two boron diketonate derivatives containing different structural motifs were synthesized and studied using NMR, electrochemistry (CV, RDV, and dc-polarography), UV–Vis spectra and X-ray structure analysis. The experimental data were correlated with quantum chemical calculations. The main attention was focused on determination of the first oxidation and the first reduction potentials, their relationship to the calculated HOMO and LUMO energies and to their UV–Vis spectra. The electrochemical data reflect the structure–redox properties relationship depending on location of oxidation and reduction center. |
| Databáze: | OpenAIRE |
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