Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: an experimental and theoretical study

The Journal of Chemical Physics
A BocciaM F Iozzi

Abstract

We present here the results of a synchrotron radiation-excited UV-photoemission investigation and density functional theory calculations on a structurally related series of organometallic free molecules: ethylferrocene (EtFC), vinylferrocene (VFC), and ethynylferrocene (EFC). This series exemplifies the electronic interactions operating when the C-C substituent group of an aromatic ring is bound to the substrate surface atoms, from a single C-C bond to the double and triple C-C bond pi systems which are still able to preserve substrate-molecule conjugation. A detailed assignment of the gas phase valence photoelectron spectra is discussed, providing new data on the electronic structure of EtFC and EFC and offering a partial reinterpretation of previous assignments on VFC. The broken symmetry of ferrocene caused by the monosubstitution has notable effects on the removal of the molecular orbital (MO) degeneracy which is found to be especially remarkable for the ferrocenelike e(1)' MOs. This effect is ascribed to the interaction between the aromatic cyclopentadyenyl ring and the substituent through sigma/pi hyperconjugation and pi-conjugation mechanisms depending on the nature of the hydrocarbon moiety and its conformational geomet...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jan 13, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sonia CorianiPoul Jørgensen
Mar 31, 2006·The Journal of Physical Chemistry. B·Bruno Fabre, Fanny Hauquier
Apr 8, 2006·The Journal of Physical Chemistry. B·Franco DeckerEnrique A Dalchiele

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Citations

Mar 29, 2013·The Journal of Chemical Physics·Lucila P Méndez De LeoFederico J Williams
Aug 13, 2013·Chemistry : a European Journal·Ori GidronMichael Bendikov
May 5, 2012·Chemistry : a European Journal·Andrew J AtkinsMatthias Bauer
Jul 10, 2010·Journal of the American Chemical Society·Yu LiLaren M Tolbert

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Methods Mentioned

BETA
X-ray

Software Mentioned

VFC
Amsterdam

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