Electron Structure of Oxygen Complexes of Ferrous Ion Center Научная публикация
| Журнал |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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| Вых. Данные | Год: 2005, Том: 414, Номер: 4-6, Страницы: 434-437 Страниц : 4 DOI: 10.1016/j.cplett.2005.08.101 | ||
| Ключевые слова | BASIS SET; ZEOLITES; ACTIVATION; OXIDATION; ORBITALS; ATOMS | ||
| Авторы |
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| Организации |
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Информация о финансировании (3)
| 1 | Netherlands Organisation for Scientific Research | 047.015.001 |
| 2 | Сибирское отделение Российской академии наук | 4.1.16 |
| 3 | Совет по грантам Президента Российской Федерации | НШ-1140.2003.3 |
Реферат:
The electron structure of ferryl ion [FeO]2+ active in oxidation of hydrocarbons is studied using CASSCF theory followed by ISA-MRMP correction. [FeO]2+ is modeled by the OFe(OH)2 species. The 5A1 and 5B2 states are predicted to be low-lying states for the [FeO]2+ unit. At the decreased (H)O–Fe–O(H) angles 5B2 becomes the ground state. The 5B2 state appears to be a mixture of configurations with quite large weight of the split-electron-pair configuration. This state can be considered as anion-radical state of oxygen which seems to be responsible for the activity of the [FeO]2+ moiety toward the activation of the C–H bond.
Библиографическая ссылка:
Malykhin S.E.
, Zilberberg I.L.
, Zhidomirov G.M.
Electron Structure of Oxygen Complexes of Ferrous Ion Center
Chemical Physics Letters. 2005. V.414. N4-6. P.434-437. DOI: 10.1016/j.cplett.2005.08.101 WOS Scopus РИНЦ CAPlusCA OpenAlex
Electron Structure of Oxygen Complexes of Ferrous Ion Center
Chemical Physics Letters. 2005. V.414. N4-6. P.434-437. DOI: 10.1016/j.cplett.2005.08.101 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 17 июл. 2005 г. |
| Опубликована online: | 15 сент. 2005 г. |
| Опубликована в печати: | 14 окт. 2005 г. |
Идентификаторы БД:
| Web of science: | WOS:000232508900034 |
| Scopus: | 2-s2.0-25844503526 |
| РИНЦ: | 13497881 |
| Chemical Abstracts: | 2005:1058238 |
| Chemical Abstracts (print): | 143:366797 |
| OpenAlex: | W2090905614 |