A DFT comparison of the neutral and cationic Heck pathways

Abstract

The two distinct mechanistic pathways of the Heck reaction, cationic and neutral, are characterized computationally using DFT calculations with corrections for solvation and dispersion. The selectivity in each type of reaction is discussed in terms of the detailed reaction paths, and the two types are compared to each other. The geometries and energies of the selectivity-determining transitions states are analyzed in detail.