Abstract by Ryan Carlsen
Chemistry and Biochemistry
Paddleball Dynamics in a Rhodium Methyl Hydride Complex
Quasiclassical direct dynamics were used to investigate the reductive coupling of (PONOP)Rh methyl hydride. Prior experimental studies concluded that the methane produced by reductive coupling remains bound in a sigma complex. Our studies showed this is true for a majority of trajectories independent of solvent, while also revealing a unique paddleball motion of the bound methane. Paddleball motion is concurrent with tumbling of the methane, leading to a sampling of both η1 and η2 sigma complexes. The complex forms due to an intrinsic interaction between the methane and the rhodium, independent of the steric environment of the ligand.