标题:Density Functional Theory Mechanistic Study of Ni-Catalyzed Reductive Alkyne-Alkyne Cyclodimerization: Oxidative Cyclization versus Outer-Sphere Proton Transfer
作者:Ren X.; Lu Y.; Lu G.; Wang Z.-X.
作者机构:[Ren, X] School of Chemical Sciences, University of the Chinese Academy of Sciences, Beijing, 100049, China;[ Lu, Y] School of Chemical Sciences, Univ 更多
通讯作者:Lu, G(ganglu@sdu.edu.cn)
通讯作者地址:[Lu, G] School of Chemistry and Chemical Engineering, Shandong UniversityChina;
来源:ACS Applied Materials and Interfaces
出版年:2020
DOI:10.1021/acs.orglett.0c00674
摘要:Density functional theory mechanistic study of the nickel-catalyzed reductive alkyne-alkyne cyclodimerization with CH3OH/BEt3 unveils that, after forming a nickel-alkyne πcomplex, the reaction prefers outer-sphere proton transfer rather than the common alkyne-alkyne oxidative cyclization. The outperformance of aminophosphine ligand (L1) is attributed to its bidentate coordination that favors the proton transfer, the labile -NH2 and strong electron-donating -PPh2 arms and adequate Ni-P distance that allow the hydrogen transfer of the ethyl group of MeO-BEt3 - Copyright © 2020 American Chemical Society.
收录类别:SCOPUS
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85081699820&doi=10.1021%2facs.orglett.0c00674&partnerID=40&md5=c508c7f9e9c839ac8bac0777c48396aa
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