Fig. 6: DFT calculation of the reaction of 2d and 1a.

DFT-computed Gibbs free energy reaction profiles (at the ωB97X-D(SMD)/def2-TZVPP//B3LYP-D3BJ(SMD)/6-31G(d,p) level of theory in toluene) for BF₃·OEt₂ promoted hydrothiophosphonylation of phenylethynyl (1a) with diphenylphosphinothioic O-acid (2d).