Paddle Ball Dynamics during Conversion of a Rh–Methyl Hydride Complex to a Rh–Methane σ‑Complex through Reductive Coupling

We used quasiclassical direct dynamics simulations to examine reaction pathways for protonation-induced reductive coupling of a pincer (PONOP)­Rh–methyl hydride complex. These dynamics simulations revealed that the majority of trajectories (>90%) emerging from a vibrationally averaged velocity distribution of the Rh–methyl hydride reductive coupling transition state led to the Rh–methane σ-complex. Only a few trajectories (1-C,H- and η2-C,H-type structures, and this motion is correlated with the paddle ball motion.