Surface Species of Titanium(IV) and Titanium(III) in MgCl2-Supported Ziegler-Natta Catalysts. A Periodic Density Functional Theory Study Научная публикация
| Журнал |
Macromolecules
ISSN: 0024-9297 , E-ISSN: 1520-5835 |
||
|---|---|---|---|
| Вых. Данные | Год: 2009, Том: 42, Номер: 21, Страницы: 8165-8171 Страниц : 7 DOI: 10.1021/ma901413b | ||
| Ключевые слова | Antiferromagnetic materials; Antiferromagnetism; Catalysts; Coordination reactions; Electroslag remelting; Spin dynamics; Titanium | ||
| Авторы |
|
||
| Организации |
|
Реферат:
A systematic consideration of different Ti(IV) and Ti(III) species on the (104) and (110) MgCl2 surfaces has been implemented within DFT using cyclic boundary conditions. Some new mononuclear and dinuclear surface complexes of Ti(IV) and Ti(III) were obtained due to implication of zip coordination mode. A possible spin state of dinuclear Ti(III) species was thoroughly studied: antiferromagnetic (ESR silent) state proved to be the most preferable in a number of cases. The zip antiferromagnetic Ti2Cl6 complexes residing on the dominant (104) MgCl2 surface make it possible to rationalize the fact that the most part of Ti(III) incorporated in activated MgCl2 is ESR silent. Besides, these species produce aspecific active sites, thus explaining that aspecific centers significantly prevail over stereospecific one according to kinetic data on the simplest TiCl4/MgCl2 + AlR3 system.
Библиографическая ссылка:
Stukalov D.V.
, Zilberberg I.L.
, Zakharov V.A.
Surface Species of Titanium(IV) and Titanium(III) in MgCl2-Supported Ziegler-Natta Catalysts. A Periodic Density Functional Theory Study
Macromolecules. 2009. V.42. N21. P.8165-8171. DOI: 10.1021/ma901413b WOS Scopus РИНЦ CAPlusCA OpenAlex
Surface Species of Titanium(IV) and Titanium(III) in MgCl2-Supported Ziegler-Natta Catalysts. A Periodic Density Functional Theory Study
Macromolecules. 2009. V.42. N21. P.8165-8171. DOI: 10.1021/ma901413b WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 1 июл. 2009 г. |
| Принята к публикации: | 4 авг. 2009 г. |
| Опубликована online: | 18 авг. 2009 г. |
| Опубликована в печати: | 10 нояб. 2009 г. |
Идентификаторы БД:
| Web of science: | WOS:000271233600027 |
| Scopus: | 2-s2.0-70449449860 |
| РИНЦ: | 15308960 |
| Chemical Abstracts: | 2009:1003790 |
| Chemical Abstracts (print): | 151:426084 |
| OpenAlex: | W1970469241 |