A quantum chemical study of [1.1.1.1]pagodane and its related compounds |
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| Authors: | S. G. Semenov and A. G. Solovyeva |
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| Affiliation: | (1) School of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004, China;(2) Leibniz-Institut f?r Katalyse e.V. an der Universit?t Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany; |
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| Abstract: | The PBE0/6-31G** quantum chemical method is used to determine the symmetry and equilibrium structural parameters of the molecules of [1.1.1.1]pagodane (C20H20, D 2h ), two dienes (C20H20, D 2h ), two diradicals (C20H20, C 2ν ), and two dications (C20H202+, D 2h and C 2ν ). The energy of a highly symmetric dication with a rectangular cycle is lower by 36 kcal/mole than that of a low symmetric dication with a trapezoidal cycle. The polarization interaction with liquid methylene chloride causes its decrease by 147 kcal/mole. |
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