Fig. 4: Mechanism studies for SnII-catalyzed hydrodefluorination of pentafluoropyridine.
From: Synthesis and redox catalysis of Carbodiphosphorane ligated stannylene
A Proposed catalytic cycle of HDF reaction. B Overlay of 31P NMR spectra (THF-d8, 162 MHz, argon atmosphere, room temperature.) of the reaction of 4 with PhSiH3 (1.0 equiv.) recorded at variable time. C The calculated potential energy surface of the catalytic cycle of HDF reaction (in kcal/mol). The free energy was obtained at the theoretical level of BP86-D3(BJ)/def2-TZVP/THF(IEFPCM)//BP86-D3(BJ)/def2-SVP/THF(IEFPCM).
