Catalytic atroposelective synthesis of axially chiral benzonitriles via chirality control during bond dissociation and CN group formation

<p>This folder /optimized_xyz_structures/ contains the geometries (in .xyz format together with the gas-phase energy, E)&nbsp;accompanying the paper</p> <p>&quot;Catalytic atroposelective synthesis of axially chiral benzonitriles via chirality control during bond dissociation and CN group formation&quot;</p> <p>&nbsp;</p> <p>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1, c2, ...</p> <p>This folder has the following structure and they correspond to the raw data in the SI:</p> <p>/full_system/&nbsp;</p> <p>&nbsp; &nbsp; --&gt; contains DFT-optimized structures for the computational study of the key rate-determining step of the full system used in the experimental study.&nbsp;</p> <p>/model_system/&nbsp;</p> <p>&nbsp; &nbsp; --&gt; contains DFT-optimized structures for the model system used in the computational study of the reaction mechanism.&nbsp;</p>