Abstract by Matthew Teynor
Chemistry and Biochemistry
Beyond the DFT Energy Landscape
Density functional theory (DFT) calculations are often used to determine organometallic reaction mechanisms. However, these calculations only represent an average structure and lack mechanistic dynamical motion. For the sigma-bond metathesis reaction between methane and cationic Cp*(PMe3)MIII(CH3), DFT energy landscapes suggest a two-step mechanism for M = Ir and Rh. This talk will present our quasiclassical direct dynamics trajectory simulations that reveal several new dynamical mechanisms in addition to classical two-step and one-step mechanisms.