Quantum Chemistry of Organocuprates as Intermediates of Catalytic and Photochemical Reactions Обзор
Журнал |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Вых. Данные | Год: 2016, Том: 116, Номер: 4, Страницы: 295-300 Страниц : 6 DOI: 10.1002/qua.24982 | ||||||
Ключевые слова | DFT, electronic structure, geometry, organocuprates, spectroscopy | ||||||
Авторы |
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Организации |
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Реферат:
Organocuprates (II) and (III) are intermediates of catalytic and photochemical reactions; nevertheless, in many cases their structure and reaction ability are unclear. Quantum-chemical calculations performed within the framework of density functional theory allowed to confirm some experimental evidences of existence of such organometallic compounds. In this article, composition and geometry of organocopper transients were estimated via comparing of experimental and calculated energies of electronic transitions and g-tensors. The formation of r-bond CuAC(sp3) in adducts of Cu(I) and Cu(II) complexes with alkyl-type radicals was corroborated by Natural Bonding Orbital analysis. The nuclearity of Cu(II) chloride complexes influences the mechanism of their interaction with alkyl radicals.
Библиографическая ссылка:
Golubeva E.N.
, Gromov O.I.
, Zhidomirov G.M.
, Zubanova E.M.
Quantum Chemistry of Organocuprates as Intermediates of Catalytic and Photochemical Reactions
International Journal of Quantum Chemistry. 2016. V.116. N4. P.295-300. DOI: 10.1002/qua.24982 WOS Scopus РИНЦ
Quantum Chemistry of Organocuprates as Intermediates of Catalytic and Photochemical Reactions
International Journal of Quantum Chemistry. 2016. V.116. N4. P.295-300. DOI: 10.1002/qua.24982 WOS Scopus РИНЦ
Файлы:
Полный текст от издателя
Даты:
Поступила в редакцию: | 29 апр. 2015 г. |
Принята к публикации: | 1 июл. 2015 г. |
Опубликована online: | 29 июл. 2015 г. |
Опубликована в печати: | 15 февр. 2016 г. |
Идентификаторы БД:
Web of science | WOS:000368089300005 |
Scopus | 2-s2.0-84954396665 |
РИНЦ | 27037138 |
Chemical Abstracts | 2015:1234759 |
OpenAlex | W1809143155 |
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