Cyclooctatetraene and related systems. An ab initio SCF LCAO MO study |
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| Affiliation: | Institut de Chimie, 1 rue Blaise Pascal, 67-Strasbourg, France;Theoretical and Computational Chemistry Laboratory, Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana;V.A. Fock Institute of Physics, St. Petersburg State University, Ulyanovskaya 1, St. Petersburg 198504, Russia |
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| Abstract: | Minimal basis set non-empirical SCF LCAO MO calculations on cyclooctatetraene I, its dianion II and its bicyclic valence tautometer III lead to a ring inversion barrier of 17.8 kcal/mole for the parent molecule, a planar D8h structure for the dianion, and an energy difference of 3.9 kcal/mole between I and III. |
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