首页|Mechanistic insight into the [2+2+2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study
Mechanistic insight into the [2+2+2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study
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NSTL
Elsevier
The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, a-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivitydetermining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations. (C) 2021 Elsevier B.V. All rights reserved.
NSTL
Elsevier
