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Abstract
A computational analysis of possible routes of cooperative catalysis involving hydrogen bond donating thiourea and halogen bond donating organocatalysts has been carried out at the M06-2X/SDD level of theory using the solvation model based on density (SMD). For the model systems involving thiourea and 2-iodoimidazolium or iodonium salt derivatives, the previously suggested route including sequential electrophilic activation of a reaction electrophile via XB-activated HB donor was ruled out.
Supplementary materials
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Supporting Information
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Table S1. Calculated Gibbs free energies (G, in Hartree) for optimized equilibrium model structures; Table S2. Values of the density of all electrons, Laplacian of electron density, energy density, potential energy density, and Lagrangian kinetic energy at the bond critical points (3, –1), corresponding to N–H···Cl, I···Cl, and I···S noncovalent contacts in the model species.
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Supporting Information
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Optimized structures in xyz-format
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