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 |
| |
| Authors: | Alan P Marchand Viktor D Sorokin William H Watson Thomas F Carlson Mariusz Krawiec |
| |
| Institution: | (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 |
| |
| 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. |
| |
| Keywords: | Cage compounds C26H28 alkene reductive dimerization X-ray diffraction molecular mechanics semiempirical calculations ab initio calculations |
| 本文献已被 SpringerLink 等数据库收录！ |
|
