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Ab initio study of ethylene insertion into M–C bonds of alkylamidinates complexes of group IV ({R′NCRNR′} 2 MCH 3 + , M=Zr, Ti, R=H, Ph and R′=H, SiMe 3 ) by J. Ramos; V. Cruz; A. Muñoz-Escalona; J. Martı́nez-Salazar is a Materials Science article available to read on EtoBox.

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Alkylamidinate complexes have been recently reported to be useful catalysts for ole®n polymerisation as an alternative to metallocene systems. The present work reports theoretical calculations performed at DFT level for ethylene insertion reactions in zirconium and titanium alkylamidinate compounds with variable structural complexity. The energy barriers obtained for these reactions show that these systems can be considered as ef®cient ole®n polymerisation catalysts, but less active than their metallocene counterparts, in agreement with experimental ®ndings. A comparison between alkylamidinates of Ti and Zr is also provided.

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Author

J. Ramos; V. Cruz; A. Muñoz-Escalona; J. Martı́nez-Salazar

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0032-3861)

Published

2001

Language

EN

Field

Materials Science (Physical Sciences)