Quantitative Computational Study on the Claisen Rearrangement Reaction of Allyl Phenyl Ethers:An Introduction to a Computational Chemistry Experiment
The Claisen rearrangement is a[3,3]-σ rearrangement of allyl ethers or aryl allyl ethers under thermal conditions,leading to the formation of γ,δ-unsaturated aldehydes and ketones or ortho-para-allylphenols.In this study,we employed density functional theory(DFT)within the Gaussian 16 software to perform a quantitative analysis of the Claisen rearrangement of allyl phenyl ether under heating conditions.Through the practice of this experiment,our aim is to deepen students'understanding of the transition state structure of the Claisen rearrangement reaction,promote the application of computational chemistry tools to solve chemical problems,and enhance students'practical and innovative abilities in learning and scientific research.
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