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Abstract
A computational analysis of possible routes of cooperative catalysis involving hydrogen bond (HB) and halogen bond (XB) donating organocatalysts has been carried out. Previously suggested route including electrophilic activation of HB donor by XB donor was ruled out but a path involving double activation of a reaction electrophile by its simultaneous association with the HB and XB donating species was confirmed by DFT calculations.
Supplementary materials
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Supporting Information
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Table S1. Calculated total electronic energies (E, in Hartree), enthalpies (H, in Hartree), Gibbs free energies (G, in Hartree), and entropies (S, cal/mol•K) for optimized equilibrium model structures; Table S2. Calculated values of maximal and minimal molecular surface electrostatic potentials located on the heteroatoms and/or H atoms for optimized equilibrium model structures (Vs(max) and Vs(min), in kJ/mol)
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Title
Supporting Information
Description
Optimized structures in xyz-format
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