Enantioselective Modification of Sulfonamides and SulfonamideContaining Drugs via Carbene Organic Catalysis

<p>This folder /xyz_structures/ contains the geometries (in .xyz format together with the energy, E, in Hartree)&nbsp;</p> <p>accompanying the paper<br> &quot;Carbene Catalyzed Enantioselective Synthesis of Phthalidyl Sulfonamides&quot;</p> <p>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...</p> <p>This folder has the following structure and they correspond to the raw data in the SI:</p> <p><br> /int_II_confs/&nbsp;<br> &nbsp; &nbsp; --&gt; conformers from conformational sampling of acyl azolium intermediate II using SMD(DCM)-M06-2X/def2-TZVP//M06-2X/def2-SVP level of theory.</p> <p>/with_Li_ion/&nbsp;<br> &nbsp; &nbsp; --&gt; structures for the reaction between acyl azolium intermediate II and lithium sulfonamide with explicit Li+ ion participation.</p> <p>/without_Li_ion/&nbsp;<br> &nbsp; &nbsp; --&gt; structures for the reaction between acyl azolium intermediate II and deprotonated sulfonamide without explicit Li+ ion participation.</p>