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.
Synthesis of compound 2.
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.
UB3LYP/6-31G** relative energies calculated for the localized (lrc) and delocalized (drc) structures of 1 •+ (a) and 2 •+ (b).
Raman spectra of the radical cation of 1 in dichloromethane solution (bottom: oxidized with FeCl3) and in solid state (top: oxidized with I2).
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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