Theoretical investigations of C2O4

CHED 1042

Michael Howart and Jie Song, jiesong@umich.edu. Department of Chemistry and Biochemistry, University of Michigan - Flint, 303 E. Kearsely St., Flint, MI 48502
Atmospheric chemistry has been of interest partly due to an increase of linear carbon oxide levels. The complex reaction mechanisms of carbon oxides with atomic/molecular oxygen are still unclear. Recent studies show that some unique structures with carbon dioxide or trioxide rings may exist. Only a few samples with carbon dioxide rings, dioxirane, and diflurodioxirane were synthesized experimentally. In addition, these molecules demonstrate very interesting chemical bonding. F-substitution on the C makes electrons delocalized throughout the entire molecule instead of just the CO2 ring itself, which is considered the primary reason that CO2F2 is more stable than CO2H2. However, it does not explain why CO4 molecules are less stable than structures with a carbon trioxide ring. These stability issues imply that the central carbon atom may prevent the flow of electrons between two CO2 rings and hinder the molecules ability to delocalize electrons. This study examined the structure of C2O4 as well as the equilibrium structures and transition states of C2O4. The relative stability of each structures was also investigated.