Abstract by Wendy Williams
Chemistry and Biochemistry
Computational Study of Palladium Acetate Catalyzed Arylcarboxylation
Arene carboxylic acids, such as benzoic acid, are an important class of commodity chemicals. It would be ideal to develop reactions for direct carboxylation of arenes through catalysis using CO2. There are only a few reports of homogeneous molecular arylcarboyxlation catalysis. One example was reported by Fujiwara and co-workers where Pd(OAc)2 catalyzed CO2 arylcarboyxlation of benzene with added peroxide. This talk will discuss our use of density functional theory (DFT) calculations to extensively examine mononuclear and dinuclear Pd mechanisms and catalytic cycles. Our calculations correctly predicted competitive CO2 migratory insertion and C-C reductive elimination reaction steps.