Metal-mediated bond activation reactions are typically analyzed using structures located on potential-energy surfaces. For the reaction between Cp(PMe<sub>3</sub>)<sub>2</sub>Re and ethylene that kinetically results in a mixture of Re-hydrido(vinyl) and Re-ethylene π-complex, potential-energy structures do not adequately model reaction selectivity. The combination of quasiclassical direct dynamics, metadynamics, and variational transition states provide a nonstatistical model for selectivity based on trajectories.

Dynamics of re-mediated ethylene C-H activation

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.