【摘 要】
：
The mechanism of Ru(salen)-mediated (salen = 1,2-cyclohexanediamino- N,N-bis(3,5-di-tertbutylsalicylidene))cyclopropanation reaction of styrene with ethyl diazoacetate (EDA) is exploredwith density fu
【机 构】
：
State Key Laboratory of Microbial Metabolism,School of Life Sciences and Biotechnology,Shanghai Jiao
论文部分内容阅读
The mechanism of Ru(salen)-mediated (salen = 1,2-cyclohexanediamino- N,N-bis(3,5-di-tertbutylsalicylidene))cyclopropanation reaction of styrene with ethyl diazoacetate (EDA) is exploredwith density functional theory (DFT) methods.Five proposed reaction pathways including 1) astepwise process containing the formation of carbene species and cyclopropanation step (path-a);2)a one-step process (path-b);3) a bis-carbene mechanism (path-c);4) a three-centered-intermediatepathway (path-d) and 5) the main side reaction of dimerization of EDA (path-e),are taken intoconsidered to determine the most favorable mechanism.
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