Dataset for "The Catalytic Enantioselective [1,2]-Wittig Rearrangement Cascade of Allylic Ethers"

This data set includes output files from the quantum chemical calculations run with Gaussian16 (Revision C.01) that support our computational mechanistic study of the enantioselective [1,2]-Wittig rearrangement of allylic ethers. It also contains three sets of in situ reaction monitoring data (collected by University of St Andrews contributors) and a Python script that fits the rate constants of a first-order kinetics model to the experimental data.