WEKO3
アイテム
First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination
https://repo.qst.go.jp/records/48464
https://repo.qst.go.jp/records/484641c546813-f83a-4888-9867-62a747ea121d
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2018-02-06 | |||||
| タイトル | ||||||
| タイトル | First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Hirakawa, Teruo
× Hirakawa, Teruo× Uramoto, Yuta× Yanagisawa, Susumu× 池田, 隆司× Inagaki, Kouji× Morikawa, Yoshitada× 池田 隆司 |
|||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We investigated the transmetalation step of the Suzuki–Miyaura cross coupling reaction (SMR) catalyzed by ligand-free Pd atom or Pd-X- (X=Cl or Br) using first-principles molecular dynamics simulations with an explicit solvent model. When starting from the single Pd atom, the halogen anion bound to the Pd was not replaced by the organoboronate species and instead remained bound to the Pd throughout the transmetalation step. However, when starting from the Pd-X--catalyst, one of the two halogen anions was released from the first coordination sphere of the Pd during transmetalation. Therefore, the product after the transmetalation starting with either the single Pd atom or the Pd-X- were the same. We concluded that Pd-X- is the active species of the ligand-free Pd catalyst for the SMR. The overall activation free energies for transmetalation and reductive elimination were relatively low, estimated to be at most, 13.5 kcal/mol for both halogen species, leading to the efficient turnover of the SMR. | |||||
| 書誌情報 |
The Journal of Physical Chemistry C 巻 121, 号 36, p. 19904-19914, 発行日 2017-09 |
|||||
| 出版者 | ||||||
| 出版者 | ACS Publications | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 1932-7447 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1021/acs.jpcc.7b06972 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | http://pubs.acs.org/doi/full/10.1021/acs.jpcc.7b06972 | |||||
| 関連名称 | http://pubs.acs.org/doi/full/10.1021/acs.jpcc.7b06972 | |||||
