. 2016 Sep 22;49(10):2146–2157. doi: 10.1021/acs.accounts.6b00247

Table 11. Computationally Determined Barriers to Reductive Elimination for L6·Pd(Ar)F Complexes 27–29^a.

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Energies were calculated at the M06/6-311+G(d,p)-SDD/SMD (toluene) level of theory with geometries optimized at the B3LYP/6-31G(d) level. ΔG^⧧ values were determined at 25 °C.

Table 11. Computationally Determined Barriers to Reductive Elimination for L6·Pd(Ar)F Complexes 27–29a.

Table 11. Computationally Determined Barriers to Reductive Elimination for L6·Pd(Ar)F Complexes 27–29^a.