Enantioselective Modification of Sulfonamides and SulfonamideContaining Drugs via Carbene Organic Catalysis

This folder /xyz_structures/ contains the geometries (in .xyz format together with the energy, E, in Hartree) 

accompanying the paper
"Carbene Catalyzed Enantioselective Synthesis of Phthalidyl Sulfonamides"

Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...

This folder has the following structure and they correspond to the raw data in the SI:

/int_II_confs/ 
    --> conformers from conformational sampling of acyl azolium intermediate II using SMD(DCM)-M06-2X/def2-TZVP//M06-2X/def2-SVP level of theory.

/with_Li_ion/ 
    --> structures for the reaction between acyl azolium intermediate II and lithium sulfonamide with explicit Li+ ion participation.

/without_Li_ion/ 
    --> structures for the reaction between acyl azolium intermediate II and deprotonated sulfonamide without explicit Li+ ion participation.