BYU

Abstract by Wendy Williams

Personal Infomation


Presenter's Name

Wendy Williams

Co-Presenters

None

Degree Level

Undergraduate

Co-Authors

None

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

Computational Study of Palladium Acetate Catalyzed Arylcarboxylation

Abstract

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.