Ru(0)触媒による共役ジエンとスチレンのクロスカップリング反応における置換基効果の理論的解明

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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Published inJournal of Computer Chemistry, Japan Vol. 14; no. 6; pp. 215 - 216
Main Authors 出口, 光, 大槻, 恒太, 中村, 沙季, 平野, 雅文, 川内, 進
Format Journal Article
LanguageJapanese
Published 日本コンピュータ化学会 2016
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