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Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: An experimental and theoretical study
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10.1063/1.2898498
/content/aip/journal/jcp/128/15/10.1063/1.2898498
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2898498

Figures

Image of FIG. 1.
FIG. 1.

Orbital shape and symmetry label of the four highest occupied levels of ferrocene (in the eclipsed, conformation).

Image of FIG. 2.
FIG. 2.

Outer valence photoelectron spectrum of a series of substituted ferrocenes in the gas phase recorded at the magic angle using photons (circles): (a) ethylferrocene, (b) vinylferrocene, and (c) ethynylferrocene. Results of data fitting (lines) with peak labels are also reported (see text and Table II).

Image of FIG. 3.
FIG. 3.

Ethylferrocene: Experimental and computed photoelectron spectra. The quoted IE values are relative to the experimental and computed IE of the HOMO. The experimental peaks are labeled as in Fig. 2; the shape and symmetry label of the ionized MOs are indicated (see Table II).

Image of FIG. 4.
FIG. 4.

Vinylferrocene: Experimental and computed photoelectron spectra. The quoted IE values are relative to the experimental and computed IE of the HOMO. The experimental peaks are labeled as in Fig. 2; the shape and symmetry label of the ionized MOs are indicated (see Table II).

Image of FIG. 5.
FIG. 5.

(a) Ethyl- and (b) vinylferrocene orbital IEs (eV) as a function of the dihedral angle between the substituent chain and the cyclopentadienyl ring. The optimized dihedral angles are 88° and 15° for ethyl- and vinylferrocene, respectively.

Image of FIG. 6.
FIG. 6.

Ethynylferrocene: Experimental and computed photoelectron spectra. The quoted IE values are relative to the experimental and computed IE of the HOMO. The experimental peaks are labeled as in Fig. 2; the shape and symmetry label of the ionized MOs are indicated (see Table II).

Tables

Generic image for table
Table I.

Experimental (IE) and computed vertical ionization energies for the lowest lying cation states of ferrocene. Relative ionization energies are reported in parentheses.

Generic image for table
Table II.

Experimental (IE) and computed vertical ionization energies for the lowest lying cation states of alkylferrocenes. Computed values are reported as offset referred to the cation ground state value (see Table III). The singly occupied molecular orbital (SOMO) labels are assigned using the same representations as for the structure of ferrocene.

Generic image for table
Table III.

Experimental (IE) and computed vertical ionization energies for the cation ground state of ferrocene and alkylferrocenes.

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/content/aip/journal/jcp/128/15/10.1063/1.2898498
2008-04-18
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: An experimental and theoretical study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2898498
10.1063/1.2898498
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