DFT Modeling of Catalytic Fluorination Reactions: Mechanisms, Reactivities, and Selectivities

Computational chemistry has evolved into a powerful tool to study the mechanism and selectivity of catalytic reactions. A considerable amount of chemical insights and mechanistic understanding of catalytic fluorination reactions has come from density functional theory (DFT) computations, which in turn has facilitated further advancement of the field. In this chapter, we describe the DFT modeling of catalytic fluorination reactions reported in recent years. The catalytic systems discussed herein range from transition metals to organic small molecules and enzymes.