“Why and How it Works”: The Development of Hypervalent Iodine Reagents as an Illustration for the Collaboration of Chemical Synthesis with Modeling and Simulation

Much of the focus of quantum chemical modeling and simulation is on understanding chemical phenomena and in assisting experiment to further improve and develop the respective chemistry. Given the computational tools available today, rather than assisting the development of new chemicals, modeling and simulation are in the process of making the step towards guiding experiment towards novel targets. In this article we show how an intense collaboration between chemical synthesis and computation leads to a better understanding of hypervalent iodine reagents and how modeling and simulation may direct the search of novel reagents.