【摘 要】
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The mechanism of the iron-catalyzed olefin synthesis reaction has been investigated using density functional theory(DFT)calculations at the B3LYP/6-31G*(LAN
【机 构】
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State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,J
论文部分内容阅读
The mechanism of the iron-catalyzed olefin synthesis reaction has been investigated using density functional theory(DFT)calculations at the B3LYP/6-31G*(LANL2DZ for Fe)level of theory.The catalytic performances of FeCl3 and FeCl2 in different spin states for the olefin synthesis reaction have been studied in detail.Our calculations suggest:(1)The overall catalytic cycle includes three basic steps: dehydration,electrophilic addition,and deprotonation.The electrophilic addition is the rate-limiting step in the whole catalytic cycle,which is consistent with the experimental prediction.(2)(E)-alkene is the main product in the olefin synthesis reaction.(3)The FeCl3 and FeCl2 catalyzed reactions are found to proceed predominantly on the sextet and quintet spin state surfaces,respectively.(4)The geometry,mechanism,and the overall reaction barrier of the olefin synthesis reaction are very similar when FeCl2 and FeCl3 are used as catalysts.
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