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

1337 84 19208 3 76817 document 19208 Enantioselective_12-Wittig.zip application/zip d9038fa81c35c6353c4e104bf224de44 MD5 408064883 2025-06-11 09:03:42 https://researchdata.bath.ac.uk/1337/6/Enantioselective_12-Wittig.zip 1337 6 6 application/zip other Zip file containing Gaussian files plus three sets of in situ reaction monitoring data (collected by University of St Andrews contributors) and a Python script. en public cc_by

Enantioselective_12-Wittig.zip

data archive 13013 disk0/00/00/13/37 2025-09-04 12:56:13 2026-01-06 13:25:34 2025-09-04 12:56:13 data_collection show Allsop Sam ssa48@bath.ac.uk 0009-0002-8284-898X University of Bath FALSE Lewis-Atwell Toby tla25@bath.ac.uk 0000-0002-0918-8754 University of Bath FALSE Farrar Elliot ehef20@bath.ac.uk 0000-0003-3350-2907 University of Bath FALSE Grayson Matt M.N.Grayson@bath.ac.uk 0000-0003-2116-7929 University of Bath TRUE Researcher Kang Tengfei tk78@st-andrews.ac.uk 0000-0002-4616-5578 University of St Andrews Researcher O'Yang Justin jo53@st-andrews.ac.uk University of St Andrews Researcher Kasten Kevin kk47@st-andrews.ac.uk 0000-0003-1298-8784 University of St Andrews Researcher Juhl Martin 0000-0001-5395-9627 University of St Andrews Researcher Cordes David B. 0000-0002-5366-9168 University of St Andrews Researcher McKay Aidan apm31@st-andrews.ac.uk 0000-0002-8578-7054 University of St Andrews Researcher Smith Andrew D. ads10@st-andrews.ac.uk 0000-0002-2104-7313 University of St Andrews Dataset for "The Catalytic Enantioselective [1,2]-Wittig Rearrangement Cascade of Allylic Ethers" CJ0020 CM0010 dept_chem Gaussian, Organic Chemistry, Computational Chemistry, DFT, Catalysis, Wittig Rearrangement, Reaction Modelling 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. 2025-09-04 University of Bath public UK Research and Innovation https://doi.org/10.13039/100014013 EP/S023437/1 UKRI Centre for Doctoral Training in Accountable, Responsible and Transparent AI Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/R513155/1 DTP 2018-19 University of Bath Engineering and Physical Sciences Research Council (EPSRC) https://doi.org/10.13039/501100000266 EP/W003724/1 Machine Learning and Molecular Modelling: A Synergistic Approach to Rapid Reactivity Prediction Structures were computed in Gaussian 16 (revision C.01) with ONIOM. The full DFT single point energies were also run in Gaussian 16 (revision C.01). 1H NMR spectroscopy was used to collect the in situ reaction monitoring data. en 1 10.15125/BATH-01337 https://doi.org/10.1038/s41557-025-02022-4 pub Anatra HTC cluster 70796ba8-e816-43ad-a262-6f8cfa5870e9 open