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Calculated reaction mechanism for the reaction of CpHCoE3 − (E‐1) with Me2P+ (E‐2) at the B3LYP‐D3BJ/def2‐TZVP level of theory (for details see SI). Solvent effects were included via the polarizable continuum model (CPM). Energy values are referenced to P‐1. Additional intermediates and transition states are omitted for clarity (cf. SI). The relative energy of the transition states for [CpHCoP4R2] (R=tBu, Cy, Ph; TS‐2) and the final products P‐2 are also given.
