Theoretical study of the thermal interconversion mechanism between the norbornadiene and quadricyclane radical cations |
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| Authors: | Yuichi Inadomi Kenji Morihashi Osamu Kikuchi |
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| Affiliation: | a Department of Chemistry, University of Tsukuba Tsukuba 305 Japan |
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| Abstract: | Geometry optimizations at the UHF/6-31G* and UMP2/6-31G* levels of theory were performed to find the transition state in the interconversion between norbornadiene (N) and quadricyclane (Q) radical cations. Two transition structures, TS+·1 and TS+·2, were obtained which have C1 and C2 symmetry, respectively. Vibrational analysis at the UHF and UMP2 levels of theory and IRC calculation showed that TS+·1 is the true transition state connecting N+· and Q+·, while TS+·2 is a second order saddle point. |
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| Keywords: | Ab initio calculation Norbornadiene Quadricyclane Radical cation Transition state |
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