Fulvenization as characteristic geometric distortion in electron deficient ferrocenes
The diagnostic relevance of the iron-Cp distance in ferrocenes, d, is studied and the Harmonic Oscillator Model of Fulvenoid character, HOMFc, is proposed as new geometric distorsion parameter for characterising increase on bond length alternation along the Cp unit (fulvenization). Both d and HOMFc, as well as other previously described geometric distortion parameters - α and β -, can be used together for the characterization of two alternative mechanisms for the stabilization of electron deficiencies adjacent to ferrocene units. An increase of β and d (also α) indicates participation of a ''via Fe'' mechanism with direct interaction of the metal centre to the exocyclic (X6) position. On the other hand, an increase in HOMFc is directly related to a ''via Cp'' mechanism. Calculation of HOMFc in more complex ferrocenyl systems would allow ascertaining which one of the stabilizing mechanisms for electron deficiencies is actually involved.
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