A mechanistic DFT study of Z-selective ring-opening metathesis polymerization by MAP catalysts

Katherine Paredes-Gil,Ramesh Sivasamy,Fernando Mendiz

Molecular Catalysis（2022）

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摘要

•Reaction mechanism of Z-selective ROMP of norbornadiene were explored using DFT.•Initiation steps revealed that 3a-b+anti was more favored than 3a-b+syn.•The [2+2] cycloaddition control the reaction rate.•The studied MAP-catalyst efficiently yields Z-selective compounds.

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关键词

Density functional theory,Ring-opening metathesis polymerization,MAP-catalyst,Stereoregular polymers,Z-selectivity

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