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Molecular Structures of Fulvalenes Derived from Methylidenecycloproparenes: X-ray Structure Determinations and ab
 

Summary: Molecular Structures of Fulvalenes Derived from
Methylidenecycloproparenes: X-ray Structure Determinations and ab
Initio Calculations
Yitzhak Apeloig,*, Roland Boese,*, Brian Halton,*, and Andreas H. Maulitz,,|
Contribution from the Department of Chemistry and the Lise Meitner-MinerVa Center for Computational
Quantum Chemistry, TechnionsIsrael Institute of Technology, Haifa 32000, Israel, Institute for Inorganic
Chemistry, UniVersity of Essen, 45117 Essen, Germany, and School of Chemical and Physical Sciences,
Victoria UniVersity of Wellington, P.O. Box 600, Wellington, New Zealand
ReceiVed August 27, 1997. ReVised Manuscript ReceiVed August 3, 1998
Abstract: The X-ray crystallographic structures of crystalline fluorenylidenecycloproparenes 7 and 8 and of
dibenzocycloheptatrienylidene 9 are reported. Theoretical studies, using ab initio methods at the HF/6-31G-
(d,p) and the correlated MP2/6-31G(d,p)) levels, have been used to provide assessments of the structure, charge
distribution, dipole moment, and thermodynamic stability of the unknown methylidenecyclopropabenzene 3,
the derived parent tria-, penta-, and heptafulvalene derivatives 4-6, and the crystalline derivatives 7, 8, and
9. The hydrocarbons are found to be polar, and the cycloproparenylidene moiety acts as electron donor in all
but the cyclopropenylidene 4; this compound is the only fulvalene hydrocarbon in the series calculated to have
a negatively polarized cyclopropareneyl unit.
Introduction
Strained organic compounds have fascinated chemists for
more than a century. Among the most highly strained and

  

Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology

 

Collections: Chemistry