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SYMPOSIUM
MINISYMPOSIA
December 4-5, 1998
University of Southern Mississippi
Hattiesburg, Mississippi
Comparison of Potential Energy Surfaces Calculated at Single and Multideterminantal Levels
Steven R. Davis
The isomerization of tricyclo[3.1.0.02,6]hexane to 1,3-cyclohexadiene was studied using ab initio calculations at the MP4, CCSD(T), MCSCF, and B3LYP levels of theory. The isomerization process was found to proceed through an e,z-1,3-cyclohexadiene intermediate through a concerted, nonsynchronous pathway characterized as a conrotatory ring opening of the bicyclobutane moiety. The second step involves rotation about the trans- double bond resulting in the cyclohexadiene product. The rate determining step is the first one, which has an activation energy of 42.9 kcal/mol at the CCSD(T)/6-311G(d,p) level and 42.8 kcal/mol at the MCQDPT2 level.. The activation energy of the second step was found to be only 2.8 kcal/mol at the MCQDPT2 level. A multiconfiguration based wavefuction was necessary to properly describe the second step.
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