Copper Hydroxide Catalysts for Selective Oxidation: Quantum Chemical Study of Active Sites Научная публикация
| Журнал |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
||
|---|---|---|---|
| Вых. Данные | Год: 2004, Том: 82, Номер: 2, Страницы: 347-354 Страниц : 8 DOI: 10.1023/B:REAC.0000034847.89588.b2 | ||
| Ключевые слова | Copper hydroxide, Ethylene epoxidation, Peroxo complexes | ||
| Авторы |
|
||
| Организации |
|
Информация о финансировании (3)
| 1 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | IR-97-1071 |
| 2 | Civilian Research and Development Foundation | REC-008 |
| 3 | Совет по грантам Президента Российской Федерации | НШ-1140.2003.3 |
Реферат:
The Cluster models of the copper hydroxide structure were constructed to investigate the oxidation of organic substrates containing unsaturated C-C bonds in the Cu(OH)2/Н2О2 catalytic system. The B3LYP density functional calculations of the activation barriers for ethylene epoxidation by the mono- and binuclear CuII hydroperoxo complexes corroborated the possibility of non-radical oxygen transfer from the terminal CuOOH hydroperoxo group. The activation barriers presented are relatively high compared to the barriers in the range of 12-15 kcal/mol calculated at the same computational level for TiIV hydroperoxo intermediates and ReVII bisperoxo complexes.
Библиографическая ссылка:
Kosheleva A.S.
, Yudanov I.V.
, Zhidomirov G.M.
, Parmon V.N.
Copper Hydroxide Catalysts for Selective Oxidation: Quantum Chemical Study of Active Sites
Reaction Kinetics and Catalysis Letters. 2004. V.82. N2. P.347-354. DOI: 10.1023/B:REAC.0000034847.89588.b2 WOS Scopus РИНЦ OpenAlex CAPlusCA
Copper Hydroxide Catalysts for Selective Oxidation: Quantum Chemical Study of Active Sites
Reaction Kinetics and Catalysis Letters. 2004. V.82. N2. P.347-354. DOI: 10.1023/B:REAC.0000034847.89588.b2 WOS Scopus РИНЦ OpenAlex CAPlusCA
Даты:
| Поступила в редакцию: | 3 февр. 2004 г. |
| Принята к публикации: | 9 февр. 2004 г. |
| Опубликована в печати: | 1 июл. 2004 г. |
Идентификаторы БД:
| ≡ Web of science: | WOS:000223217500019 |
| ≡ Scopus: | 2-s2.0-3142755886 |
| ≡ РИНЦ: | 13469960 |
| ≡ OpenAlex: | W1989268692 |
| ≡ Chemical Abstracts: | 2004:565954 |
| ≡ Chemical Abstracts (print): | 141:277061 |