Why trimerization? Computational elucidation of the origin of selective trimerization of ethene catalyzed by [TaCl3(CH3)2] and an agostic-assisted hydride transfer mechanism

Angewandte Chemie - International Edition

Volumn 42, Issue 7, 2003, Pages 808-811

  Yu, Zhi Xiang ^a   Houk, K N ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Ab initio calculations; Agostic interactions; Alkenes; Ethylene trimerization; Tantalum

Indexed keywords

CATALYSIS; COMPUTATIONAL METHODS; DIMERIZATION; HYDRIDES;

TRIMERIZATION;

ETHANE;

ETHYLENE; TANTALUM;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; CATALYST; DIMERIZATION; HYDROGEN BOND; ISOMERISM; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; OLIGOMERIZATION; REACTION ANALYSIS; STEREOCHEMISTRY;

EID: 0037450185     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200390215     Document Type: Article

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