Theoretical Clarification of Substituent Effects in the Cross-Coupling Reaction between Conjugated Diene and Styrene by Ru (0) Catalyst

Mechanistic studies for linear cross-dimerization between 2,3-dimethylbuta-1,3-diene and para-substituted styrenes by a Ru(0) complex, Ru(η6-naphthalene) (η4–1,5-COD), were performed computationally. The COD ligand is actually not a simple spectator ligand, it engages to assist the hydrogen migratio...

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Bibliographic Details
Published in:Journal of Computer Chemistry, Japan Japan, 2016, Vol.14(6), pp.215-216
Main Authors: DEGUCHI, Hikaru, OOTSUKI, Kouta, NAKAMURA, Saki, HIRANO, Masafumi, KAWAUCHI, Susumu
Format: Article
Language:eng ; jpn
Subjects:
cross-dimerization
DFT calculations
oxidative coupling
Ru complex
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Summary:Mechanistic studies for linear cross-dimerization between 2,3-dimethylbuta-1,3-diene and para-substituted styrenes by a Ru(0) complex, Ru(η6-naphthalene) (η4–1,5-COD), were performed computationally. The COD ligand is actually not a simple spectator ligand, it engages to assist the hydrogen migration steps. The computational studies verified the oxidative coupling step to govern the overall reaction as a rate-determining step. The reaction rate was found to be correlated well with the electronegativity of styrenes.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2015-0065