A DFT Quantum-Chemical Study of the Structures and Reactive Sites of Polymethylalumoxane Научная публикация
Конференция |
Metalorganic Catalysts for Synthesis and Polymerization : International Symposium 13-17 сент. 1998 , Hamburg |
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Сборник | Metalorganic Catalysts for Synthesis and Polymerization: Recent Results by Ziegler-Natta and Metallocene Investigations Сборник, Springer-Verlag. Berlin, Heidelberg.1999. 674 c. ISBN 9783642642920. |
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Вых. Данные | Год: 1999, Страницы: 128-135 Страниц : 8 DOI: 10.1007/978-3-642-60178-1_12 | ||
Ключевые слова | Density Functional Theory; Ethylene Polymerization; Cage Structure; Metallocene Catalyst; Dative Bond | ||
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Организации |
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Реферат:
DFT quantum-chemical calculations have been performed to elucidate the geometrical and electronic structure of methylalumoxanes (-Al(Me)0-)n with different size (n=6,8,12). The three-dimensional oxo-bridged (cage) structures of methylalumoxane (MAO) have been analyzed.
It has been found that the cage structure consisting of three layers of [-Al(CH)30-]4 units is the most stable for MAO with n=12. Trimethylaluminium reacts with MAO by cleavage of a Al-O dative bond and the formation of acidic tricoordinated Al-atoms and basic dicoordinated O-atoms in the MAO molecule. Two molecules of AlMe3 are associated with these sites. The total heat of the TMA interaction with MAO depends on the n value and the MAO structure. The reactive sites of MAO are proposed based on the obtained data.
Библиографическая ссылка:
Zakharov I.I.
, Zakharov V.A.
, Zhidomirov G.M.
A DFT Quantum-Chemical Study of the Structures and Reactive Sites of Polymethylalumoxane
В сборнике Metalorganic Catalysts for Synthesis and Polymerization: Recent Results by Ziegler-Natta and Metallocene Investigations. – Springer-Verlag., 1999. – C.128-135. – ISBN 9783642642920. DOI: 10.1007/978-3-642-60178-1_12
A DFT Quantum-Chemical Study of the Structures and Reactive Sites of Polymethylalumoxane
В сборнике Metalorganic Catalysts for Synthesis and Polymerization: Recent Results by Ziegler-Natta and Metallocene Investigations. – Springer-Verlag., 1999. – C.128-135. – ISBN 9783642642920. DOI: 10.1007/978-3-642-60178-1_12
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