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- W2118869969 abstract "A molecular mechanical model is presented which allows computational interpretation of stereodynamics in ferrocenophanes by using a simple form of bending potential for angles involving the central iron atom and extended to carbon atoms of different cyclopentadienyl rings. Potential energy surfaces of [3] -, [4] - and [45] ferrocenophanes were studied in detail. For [3] ferrocenophane, the calculated energy barrier of the bridge reversal process agrees well with the experimental value. The previous interpretation of a rigid bridge in [4] ferrocenophane is questioned on the basis of the calculated low barriers. The predominance of experimentally indistinguishable enantiomeric pairs may be responsible for the misinterpretation. [45] Ferrocenophane is estimated to interconvert into D5-symmetric global energy minima over barriers of 13–15 kcal mol−1 through one-by-one flipping of five tetramethylene bridges." @default.
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- W2118869969 date "1992-07-01" @default.
- W2118869969 modified "2023-10-18" @default.
- W2118869969 title "Molecular mechanics of bridged ferrocene derivatives: Conformational energy surfaces of [3]-, [4]- and [45] ferrocenophanes" @default.
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- W2118869969 doi "https://doi.org/10.1002/poc.610050703" @default.
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