Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture

A computational analysis of possible routes of cooperative catalysis involving hydrogen bond donating thiourea and halogen bond donating organocatalysts was carried out. 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.