Mechanism of catalytic cycloboration of α-olefins with boron trichloride: the synthesis of hardly obtainable boriranes and the mechanistic DFT study of transmetalation of titanacyclopropane intermediates
| Autor: | Tatyana V. Tyumkina, Leonard M. Khalilov, Leila O. Khafizova, L. I. Khusainova, Usein M. Dzhemilev, S. M. Idrisova |
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| Rok vydání: | 2017 |
| Předmět: |
010405 organic chemistry
Chemistry General Chemistry 010402 general chemistry Photochemistry 01 natural sciences Boron trichloride Catalysis 0104 chemical sciences Computer Science Applications Stille reaction Metal Transmetalation chemistry.chemical_compound Computational chemistry Mechanism (philosophy) Modeling and Simulation visual_art visual_art.visual_art_medium |
| Zdroj: | Kinetics and Catalysis. 58:549-555 |
| ISSN: | 1608-3210 0023-1584 |
| Popis: | A theoretically justified mechanism of transmetalation of 2-alkyl substituted titanacyclopropanes with BCl3 is proposed based on the DFT calculations of the thermodynamic and activation parameters of possible reaction pathways. Based on the data obtained, phenyl- and alkyldichloroboranes were proposed to be used as transmetalating agents along with BCl3 in the catalytic cycloboration in the presence of Cp2TiCl2 and Mg metal. It was shown that the barely accessible 1-phenyl-2-hexylborirane can be synthesized using PhBCl2. |
| Databáze: | OpenAIRE |
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