Extended Data Fig. 5: Optimized geometries and energy differences of the proposed intermediates in the mechanism of the successive degradation of P4 with Ph3As(LN)2[OTf]2 (5[OTf]2, LN = DMAP).
Computed on BP86-D3/def2-TZVP level of theory; overall Gibb’s energy ΔG = –30.9 kcal/mol. Energies in dichloromethane.
