DFT calculations elucidate the mechanistic details of Pd(0)-catalyzed reaction of aryl iodide with unsymmetric alkyne.
The alkyne insertion is predicted to be rate-determinant.
The energetics for forming P3(47.2%), P4(9.8%) and P5(39.0%) is probed.
Influence of bulky vs unbulky phosphine ligand on the reaction feasibility is elucidated based on calculations.