Аннотация:
The quantum-chemical modeling of post-titanocene catalytic systems for alkene polymerization suggests that the activation effect of Mg-containing compounds in alkene polymerization can be caused by a greater exothermicity of Cl ligand exchange in bi- and trinuclear heterocomplexes of Ti, Mg and Al for the alkyl group of AlR3 with respect to a Ti complex and their higher stability and reactivity toward alkenes, as compared to Ti and Al compounds formed in the Mg-free system.
Тип публикации:
Статья
Язык публикации: английский
Образец цитирования:
L. Yu. Ustynyuk, N. L. Ovsyannikova, A. Y. Shornikova, A. N. Kharlanov, “Ti–C bond formation reactions in post-titanocene catalytic systems for alkene polymerization: a DFT study”, Mendeleev Commun., 26:6 (2016), 488–490
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc2255
https://www.mathnet.ru/rus/mendc/v26/i6/p488
Эта публикация цитируется в следующих 5 статьяx:
Dieketseng Tsotetsi, Luyanda Noto, David Idisi, Evans Benecha, Mokhotjwa Dhlamini, Pontsho Mbule, “Computational and experimental investigation of the structure, morphology, optical and electrical properties of TiO2 and caffeine adsorbed TiO2 in methyl ammonium lead iodide”, Materials Today Communications, 38 (2024), 108453
Vladislav A. Tuskaev, Dmitry A. Kurmaev, Svetlana Ch. Gagieva, Evgenii K. Golubev, Mikhail I. Buzin, Victor N. Khrustalev, Svetlana A. Aksenova-Soloveva, Alexandra V. Gracheva, Boris M. Bulychev, “Impact of the method of Mg2+ cation introducing into the titanium post-metallocene catalytic system on their activity”, Polym. Bull., 2024
L. Yu. Ustynyuk, “DFT modeling of active particles with one and two Mg atoms in post-titanocene catalytic systems for ethylene polymerization”, Mendeleev Commun., 28:6 (2018), 648–650
Leila Y. Ustynyuk, “DFT modeling of the post-titanocene catalytic system LTiCl2-Bu2Mg-Et2AlCl for alkene polymerization: The role of alkyl bridge Mg–C–Ti and β-agostic C–H–Ti bonds in the formation of active centers”, Journal of Molecular Catalysis A: Chemical, 426 (2017), 600
A. K. Friesen, N. V. Ulitin, S. L. Khursan, D. A. Shiyan, K. A. Tereshchenko, S. V. Kolesov, “The quantum-chemical analysis of mechanism of radical-initiated polymerization of styrene in the presence of ferrocene”, Mendeleev Commun., 27:4 (2017), 374–376
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