Relationship between the Structure of Fluorine-Containing Phenoxy-Imine Complexes, Their Spectral Properties and Activity in Ethylene Polymerization Научная публикация
| Журнал |
Polymer Science Series B
ISSN: 1560-0904 , E-ISSN: 1531-8583 |
||
|---|---|---|---|
| Вых. Данные | Год: 2022, Том: 64, Номер: 6, Страницы: 779–790 Страниц : 12 DOI: 10.1134/S1560090422700555 | ||
| Ключевые слова | Catalyst activity; Fourier transform infrared spectroscopy; Ligands; Molecular orbitals; Organometallics; Polymerization; Synthesis (chemical); Titanium compounds | ||
| Авторы |
|
||
| Организации |
|
Информация о финансировании (1)
| 1 | Министерство науки и высшего образования Российской Федерации (с 15 мая 2018) | 0239-2021-0008 |
Реферат:
This paper describes a series of novel post-metallocene titanium complexes catalyzing ethylene polymerization. Five titanium complexes bearing fluorine-containing phenoxy-imines were synthesized from Ti(i-PrO)2Cl2 and corresponding ligands in good yields (50–70%). Systematic investigations of structure–activity relationships were performed via quantum-chemical calculations, FTIR spectroscopy and experimental tests. FTIR spectroscopy revealed that the complexes with polyfluorobenzene moieties contain η2(N, O)-coordinated ligands, while only one of the two imine nitrogens is bound to a Ti atom in complex with heptafluronaphtyl moieties. The ONIOM (BP86/6-31G:PM6) computational approach was used to optimize the structure of titanium complexes and to calculate their infrared spectra and frontier molecular orbitals. We found that energy gaps between frontier orbitals (HOMO and LUMO) in the polyfluorinated dichloride titanium complexes correlated with the experimental activity values. The correlation provides a qualitative estimate of the catalytic activity for design of new polyfluorinated titanium complexes.
Библиографическая ссылка:
Fursov E.A.
, Shabalin A.Y.
, Potapov A.G.
, Chesalov Y.A.
, Prikhod'ko S.A.
, Adonin N.Y.
Relationship between the Structure of Fluorine-Containing Phenoxy-Imine Complexes, Their Spectral Properties and Activity in Ethylene Polymerization
Polymer Science Series B. 2022. V.64. N6. P.779–790. DOI: 10.1134/S1560090422700555 WOS Scopus РИНЦ CAPlus OpenAlex
Relationship between the Structure of Fluorine-Containing Phenoxy-Imine Complexes, Their Spectral Properties and Activity in Ethylene Polymerization
Polymer Science Series B. 2022. V.64. N6. P.779–790. DOI: 10.1134/S1560090422700555 WOS Scopus РИНЦ CAPlus OpenAlex
Даты:
| Поступила в редакцию: | 5 сент. 2022 г. |
| Принята к публикации: | 22 окт. 2022 г. |
| Опубликована в печати: | 1 дек. 2022 г. |
| Опубликована online: | 12 дек. 2022 г. |
Идентификаторы БД:
| Web of science: | WOS:000898278900001 |
| Scopus: | 2-s2.0-85143769032 |
| РИНЦ: | 50321339 |
| Chemical Abstracts: | 2022:3106343 |
| OpenAlex: | W4311156759 |