Ionic Hydrogen Bond-Assisted Catalytic Construction of Nitrogen Stereogenic Center via Formal Desymmetrization of Remote Diols

<p><span>The folder /DFT_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper</span></p> <p><span>"Ionic Hydrogen Bond-Assisted Catalytic Construction of Nitrogen Stereogenic Center via Formal Desymmetrization of Remote Diols"</span></p> <p><span>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, .., etc.</span></p> <p><span>The folder /xTB_structures/ contain structures crest_best_major_full_F.xyz and crest_best_minor_full_F.xyz, which are the most stable GFN2-xTB optimized structures from CREST conformational sampling while constraining the model system with chiral phosphoric acid C-3 added to the system.</span></p>