【摘 要】
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Rhodium-catalyzed desymmetrization of cyclohexadienones is an efficient method for the asymmetric synthesis of hydrobenzofurans.The newly reported density Functional theory(DFT)method MN 12-L is used
【机 构】
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College of Chemistry and Chemical Engineering,Chongqing University,Chongqing
【出 处】
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中国化学会第九届全国有机化学学术会议
论文部分内容阅读
Rhodium-catalyzed desymmetrization of cyclohexadienones is an efficient method for the asymmetric synthesis of hydrobenzofurans.The newly reported density Functional theory(DFT)method MN 12-L is used to investigate The mechanism, chemoselectivity and enantioselectivity for This type reactions.Computational results indicate that the preferred pathway involves transmetallation to form an anaryl-rhodium compound,alkyne insertion,intramolecular olefin insertion,and protonation to generate the hydrobenzofurans product.the enantioselectivity is Controlled by the intramolecular olefin insertion step,which is ascribed to the steric repulsions between ligand and substrate.In addition,the generation of side product via a second intermolecular alkyne insertion has also been considered in calculation.
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