Theoretical study on Pd-catalyzed reaction of aryl iodide with unsymmetrical alkyne
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- 作者：Yanan Tang ; Siwei Bi ; siweibi@126.com" class="auth_mail" title="E-mail the corresponding author ; Yuxia Liu ; Congcong Liu ; Haosheng Liang ; Baoping Ling
- 关键词：Unsymmetrical alkyne ; Reaction mechanism ; Pd catalysis ; DFT
- 刊名：Journal of Organometallic Chemistry
- 出版年：2016
- 出版时间：1 February 2016
- 年：2016
- 卷：803
- 期：Complete
- 页码：134-141
- 全文大小：519 K
文摘
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DFT calculations elucidate the mechanistic details of Pd(0)-catalyzed reaction of aryl iodide with unsymmetric alkyne.
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The alkyne insertion is predicted to be rate-determinant.
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The energetics for forming P3(47.2%), P4(9.8%) and P5(39.0%) is probed.
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Influence of bulky vs unbulky phosphine ligand on the reaction feasibility is elucidated based on calculations.
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