计算化学视角下铜催化 C-S 偶联构建大环炔基硫醚
Computational Insight into Cu-Catalyzed C-S Coupling to Form a Macrocyclic Alkynyl Sulfide.
机构信息
Département de Chimie, Université de Montréal, Complexe des Sciences, 1375 Avenue Thérèse-Lavoie-Roux, Montréal, Québec H2V 0B3 Canada.
Département de Chimie, Centre for Green Chemistry and Catalysis, Université de Montréal, Complexe des Sciences, 1375 Avenue Thérèse-Lavoie-Roux, Montréal, Québec H2V 0B3 Canada.
出版信息
J Org Chem. 2021 Apr 2;86(7):5120-5128. doi: 10.1021/acs.joc.0c03068. Epub 2021 Mar 17.
Copper-catalyzed C-S cross-coupling is known to form rare macrocyclic alkynyl sulfides. Computational studies now suggest a mechanism for the reaction pathway. Upon formation of Cu-S species, subsequent α-addition/elimination at the ethynylic carbon affords the desired macrocycle.
铜催化的 C-S 交叉偶联被认为可以形成罕见的大环炔基硫化物。计算研究现在为反应途径提出了一种机制。在形成 Cu-S 物种后，随后在炔基碳原子上进行α-加成/消除，得到所需的大环。
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