Abstract by Ryan Carlsen
Chemistry and Biochemistry
Direct Dynamics Reveals Organometallic Intermediate Skipping
C-H activation mechanisms mediated by organometallic complexes are often characterized as either two-step oxidative addition/reductive elimination or one step metathesis processes. This transition-state theory based approach fails to consider the possibility of momentum-based mechanistic effects. Density-functional direct dynamics calculations using the DynSuite program reveal deviations from this traditional dichotomy for reactions between cationic iridium phosphine complexes and alkenes and arenes.