温州大学化学与材料工程学院

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科学研究

祝贺夏远志老师指导研究生在DALTON TRANSACTIONS发表学术论文

发布时间:2019-04-29    来源:化学与材料工程学院    作者:    点击次    [点击关闭]

标题:The mechanism of the gold-catalyzed intramolecular [3 + 2]-cycloaddition of 1,6-diynes: a DFT study

Abstract: The gold-catalyzed [3 + 2] cycloaddition of areneyne-yne functionalities represents one of the most efficient methodologies for the construction of tricyclic ring systems under mild conditions. In the current report, a detailed mechanistic understanding of the reaction was achieved by DFT calculations. It was found that under the catalysis of gold(I), the initial cyclization occurs more favorably between the two alkynyl moieties via the 6-exo-dig pathway other than the arene-yne addition, which is the selectivitydetermining step of the whole reaction and leads eventually to the [3 + 2] cycloadduct irreversibly by following the steps of arene-cation cyclization and proton transfer. Electronic and geometric factors are analyzed to better understand the calculation results

原文链接:

https://doi.org/10.1039/c9dt00553f