Structure of a C26H28 alkene formed via titanium-promoted reductive dimerization of 4-(spirocyclopropyl)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one |
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Authors: | Alan P. Marchand Viktor D. Sorokin William H. Watson Thomas F. Carlson Mariusz Krawiec |
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Affiliation: | (1) Department of Chemistry, University of North Texas, NT Station, Box 5068, 76203-0068 Denton, Texas;(2) Department of Chemistry, Texas Christian University, P.O. Box 32908, 76129 Fort Worth, Texas |
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Abstract: | A spiro-fused C26H28 cage≓ dimer hydrocarbon contains two three-membered rings, two four-membered rings, eight five-membered rings, and two six-membered rings. The molecule is calculated by molecular mechanics to have 902 kJ/mol of strain energy distributed primarily between angle strain (457 kJ/mol) and torsional interactions (368 kJ/mol). Molecular mechanics calculations and a geometry-optimized ab initio calculation are used to analyze the bond lengths and bond angles in the molecule. There is one major discrepancy between observed and calculated distances. |
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Keywords: | Cage compounds C26H28 alkene reductive dimerization X-ray diffraction molecular mechanics semiempirical calculations ab initio calculations |
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