[Published online Journal of Computer Chemistry, Japan Vol.14, 215-216, by J-STAGE]
<Title:> 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
<Author(s):> 出口 光, 大槻 恒太, 中村 沙季, 平野 雅文, 川内 進
<Corresponding author E-Mill:> skawauch(at)polymer.titech.ac.jp
<Abstract:> 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.
<Keywords:> oxidative coupling, cross-dimerization, Ru(0) complex, DFT calculations
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0065/_article/-char/ja/
<Title:> 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
<Author(s):> 出口 光, 大槻 恒太, 中村 沙季, 平野 雅文, 川内 進
<Corresponding author E-Mill:> skawauch(at)polymer.titech.ac.jp
<Abstract:> 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.
<Keywords:> oxidative coupling, cross-dimerization, Ru(0) complex, DFT calculations
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0065/_article/-char/ja/
