Dan Ess, Brigham Young University

This talk will describe three of our ongoing computational studies on complex organometallic reactions. 1) Our development and use of a DFT transition-state model that provided quantitative prediction and experimental realization of a new family of molecular Cr catalysts for controllable selective ethylene trimerization and tetramerization.2). Our use of DFT calculations to understand mechanisms and predict alkane C-H activation    and functionalization catalysts based on 5th-row and 6th-row p- block main-group compounds. 3) Ourdevelopment and use of our DynSuite quasiclassical direct dynamics program to understand dynamical influences during C- H activation reactions with cationic iridium phosphine complexes.