BYU

Abstract by Ryan Carlsen

Personal Infomation


Presenter's Name

Ryan Carlsen

Degree Level

Doctorate

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

Paddleball Dynamics in a Rhodium Methyl Hydride Complex

Abstract

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.