Enantioselective palladium-catalyzed hydrosilylation of styrene: Detailed reaction mechanism from first-principles and hybrid QM/MM molecular dynamics simulations

Organometallics

Volumn 23, Issue 13, 2004, Pages 3218-3227

  Magistrato, Alessandra ^a,c   Woo, Tom K ^b   Togni, Antonio ^a   Rothlisberger, Ursula ^a,d  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF WESTERN ONTARIO   (Canada)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^d EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; CATALYSIS; CATALYSTS; COMPUTER SIMULATION; COORDINATION REACTIONS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OLEFINS; PALLADIUM; QUANTUM THEORY; REACTION KINETICS; SUBSTITUTION REACTIONS;

CATALYTIC CYCLES; HYDROSILYLATION; MOLECULAR MECHANICS (MM); REACTION PATHWAYS;

STYRENE;

EID: 3042739133     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om049969c     Document Type: Article

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