Hydrochlorofluorocarbons (HCFCs) are commonly used as cooling agents for applications such as refrigeration and air conditioning. However, once they are released into the atmosphere, HCFCs absorb infrared radiation emitted from the surface of the earth and reradiate the IR back to the earth, thus contributing to global warming. It is important to study the reaction pathways of HCFCs in order to reduce their environmental impact. This study focuses on a unimolecular isomerization reaction involving a bicyclic transition state that interchanges two atoms on adjacent carbons. Using Density Functional Theory and the Gaussian 09 computational program, I will be examining how different substituents affect the threshold energy for the interchange of X and R on XCH2CH2R, where X = F and Cl and R = -CH3, -CF3, -CCl3, -OCH3, -OCF3, -CH=CH2, -C≡CH, -CH2CH3, -CH2CF3, and -CH2OH. The results from this study will be used to help guide future experimental projects.
