Stereoretention in styrene heterodimerisation promoted by one-electron oxidants

This folder contains the optimised geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper title: Stereoretention in styrene heterodimerisation promoted by one-electron oxidants Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1, c2, ... This folder has the following structure and they correspond to the raw data in the SI: /0_sm/ --> contains structures for the starting materials /P1/ --> structures for reaction pathway P1 (trans-anethole + trans-beta-methylstyrene) /P2/ --> structures for reaction pathway P2 (trans-anethole + cis-beta-methylstyrene) /rot_TSs/ --> structures for the rotational TS structures connecting pathways P1 and P2

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University of Oxford
United Kingdom
Colorado State University
United States

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