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

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• 作者：Yitzhak Apeloig ; Roland Boese ; Brian Halton ; and Andreas H. Maulitz
• 刊名：Journal of the American Chemical Society
• 出版年：1998
• 出版时间：October 7, 1998
• 年：1998
• 卷：120
• 期：39
• 页码：10147 - 10153
• 全文大小：127K
• 年卷期：v.120,no.39(October 7, 1998)
• ISSN：1520-5126

文摘

The X-ray crystallographic structures of crystalline fluorenylidenecycloproparenes 7 and 8 and ofdibenzocycloheptatrienylidene 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, chargedistribution, 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, and9. The hydrocarbons are found to be polar, and the cycloproparenylidene moiety acts as electron donor in allbut the cyclopropenylidene 4; this compound is the only fulvalene hydrocarbon in the series calculated to havea negatively polarized cyclopropareneyl unit.