BYU

Abstract by Ryan Carlsen

Personal Infomation


Presenter's Name

Ryan Carlsen

Co-Presenters

None

Degree Level

Doctorate

Co-Authors

None

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

Direct Dynamics Reveals Organometallic Intermediate Skipping

Abstract

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.