【摘 要】
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The mechanisms of intermolecular hydroacylation of aldehyde are studied using DFT method in both neutral and cationic systems.The catalytic cycle involves four
【机 构】
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StateKeyLaboratoryofChemicalResourceEngineering,InstituteofMateriaMedica,CollegeofScience,BeijingUni
论文部分内容阅读
The mechanisms of intermolecular hydroacylation of aldehyde are studied using DFT method in both neutral and cationic systems.The catalytic cycle involves four portions: C-H activation, alkene coordination,alkene insertion and C-C formation.The C-H activation is the rate-determining step for both cationic and neutral systems.Meanwhile, the cis and trans isomers are also considered in this work.The results will be helpful to design new catalysts with high catalytic activity in hydroacylation of aldehyde.
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