Quantum Chemical Studies of RAFT Polymerization

Quantum chemistry allows one to predict, from first principles, the energetics of chemical reactions. One can also use the calculations to visualize the electron density and how the atoms rearrange along a reaction path. This information can be used to elucidate reaction mechanisms, make first principles predictions of kinetics and thermodynamics, and provide insights into the origin of structure–reactivity trends. Quantum chemistry is particularly useful for complicated multi-step processes such as reversible addition−fragmentation chain transfer (RAFT) polymerization [1] because, on the one hand, information about the kinetics and
structure–reactivity trends are essential in choosing optimal RAFT agents and reaction conditions, and because, on the other hand, there is no experimental method for directly measuring the individual rate coefficients.