【摘 要】
：
Although various catalysts have been developed for the coupling reaction of carbon dioxide(CO2)with epoxide(PO)in the past decades,and the search for high-e
【机 构】
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State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of
论文部分内容阅读
Although various catalysts have been developed for the coupling reaction of carbon dioxide(CO2)with epoxide(PO)in the past decades,and the search for high-efficiency new catalysts remains challenge.Herein possible mechanisms for the cycloaddition reaction of CO2and epoxide catalyzed by newly-synthesized metalloporphyrins was explored by using DFT calculations[1].Calculations show that the catalytic conversion of CO2by the metalloporphyrin follows a multistep mechanism,including epoxide ring-opening,carbon dioxide insertion,and ring-closure of cyclic carbonate[2].Based on calculations,the effect of metal ions on catalysis was discussed and the low-energy reaction channel was proposed.
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