CHED 353 |
| Experimental activation energies, enthalpies and entropies are well known for the AlCl3 catalyzed and uncatalyzed Diels-Alder reaction between butadiene and methyl acrylate in benzene. Experimental geometries for butadiene and methyl acrylate are also known in the gas phase. Activation barriers and geometries have been computed for the AlCl3 catalyzed and uncatalyzed Diels-Alder reaction between butadiene and methyl acrylate in the gas phase and in solvent at different levels of theory. The HF, MP2, and B3LYP quantum chemical methods have been employed with a variety of basis sets ranging from small inflexible basis sets to large basis sets with additional polarization and diffuseness. Computed and experimental results have been compared to determine the best level of theory to describe accurately the AlCl3 catalyzed Diels-Alder reaction between butadiene and methyl acrylate as well as the uncatalyzed parent system. The focus of this work is to identify appropriate levels of theory in describing acid catalyzed Lewis acid Diels-Alder reactions. The different levels of theory and their performance will be discussed. |
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Undergraduate Research Poster Session: Organic Chemistry
11:00 AM-1:00 PM, Monday, 27 March 2006 Georgia World Congress Center -- Ex. Hall B4, Poster
Division of Chemical Education |