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Diferrocenyl oligothiophene wires: Raman and quantum chemical study of valence-trapped cations
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10.1063/1.3669653
/content/aip/journal/jcp/135/23/10.1063/1.3669653
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3669653

Figures

Image of Scheme 1.
Scheme 1.

Top: Potential energy surfaces of class II and class III mixed-valence systems. Middle: Schematic mechanism of the charge transfer in a class II MV compound. Bottom: Chemical structure of quaterthiophenes 1–3.

Image of Scheme 2.
Scheme 2.

Synthesis of compound 2.

Image of FIG. 1.
FIG. 1.

Off-resonance Raman spectra of the solid state neutral species (bottom) and 785 nm on-resonance Raman spectra of the radical cation species (top) for compounds 1 (left), 2 (middle), and 3 (right) in dichloromethane at room temperature. The band of the solvent is dashed for clarity.

Image of FIG. 2.
FIG. 2.

UB3LYP/6-31G** relative energies calculated for the localized (lrc) and delocalized (drc) structures of 1 •+ (a) and 2 •+ (b).

Image of FIG. 3.
FIG. 3.

Raman spectra of the radical cation of 1 in dichloromethane solution (bottom: oxidized with FeCl3) and in solid state (top: oxidized with I2).

Tables

Generic image for table
Table I.

Bond length alternation values (in Å) computed for each thiophene ring of 1, 2, and 3 in their neutral and radical cation states.

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/content/aip/journal/jcp/135/23/10.1063/1.3669653
2011-12-21
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Diferrocenyl oligothiophene wires: Raman and quantum chemical study of valence-trapped cations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3669653
10.1063/1.3669653
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