Assessing potential energy surfaces for M-CH3 functionalization

INOR 53

Robert J. Nielsen, smith@wag.caltech.edu1, Jason Gonzales, gonzales@caltech.edu1, Jonas Oxgaard, oxgaard@wag.caltech.edu1, Roy A. Periana, rperiana@usc.edu2, and William A Goddard III, wag@wag.caltech.edu1. (1) Materials and Process Simulation Center, California Institute of Technology, Beckman Institute (139-74), Pasadena, CA 91125, (2) Loker Hydrocarbon Institute, University of Southern California, 837 Bloomwalk, LHI 101, Los Angeles, CA 90089
Multiple pathways for the functionalization of metal-CH3 intermediates can be considered for developing catalysts for the partial oxidation of methane. We computationally examine potential energy surfaces underlying reductive elimination and nucleophilic attack, as well as Baeyer-Villager analogues and electrophilic attack by oxidants. Metal complexes known to operate catalytically and other complexes are used to illustrate the feasibility of the elementary steps and the dependence of their thermodynamics on the metal, ligands and oxidant.
 

Organometallic Catalysts
8:30 AM-12:20 PM, Sunday, August 19, 2007 BCEC -- 212, Oral

Division of Inorganic Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007