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Why Trimerization? Computational Elucidation of the Origin of Selective Trimerization of Ethene Catalyzed by [TaCl 3 (CH 3 ) 2 ] and An Agostic‐Assisted Hydride Transfer Mechanism
Author(s) -
Yu ZhiXiang,
Houk K N.
Publication year - 2003
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200390215
Subject(s) - agostic interaction , hydride , chemistry , catalysis , catalytic cycle , product (mathematics) , mechanism (biology) , hydrogen , combinatorial chemistry , stereochemistry , computational chemistry , computer science , organic chemistry , philosophy , epistemology , metal , mathematics , geometry
Because only then a relatively rapid agostic‐assisted hydrogen shift can help to form the product. This is the answer to the question in the title and it results from a computational analysis of the catalytic cycle shown and its alternatives for dimerization, tetramerization, and higher oligomerization.