Cooperative Catalysis Involving Hydrogen and Halogen Bond Donors: A Computational Study on the Thiourea–Iodonium System

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.