Chemical structures of F, S, and DBT moieties.
Chemical structures of co-oligomers studied in this work. DFT B3LYP/6-311G(2d,p) calculated interbenzene bond distances and dihedral angles between the moieties have been shown 9,9-dimethylfluorene substituted analogs.
DFT B3LYP/6-311G(2d,p) calculated interbenzene ring bond distances and dihedral angles between the moieties in FFF, FFFFF, FAFAF, and FBDTF oligomers.
Experimental solid-state and B3LYP/6-311G(2d,p) Raman spectra of FSF.
Calculated eigenvectors for FSF.
Raman spectra of the F/S co-oligomers studied as solid samples.
Comparison between experimental Raman spectra in the ECC region. (A) Raman spectra of FSF, FSFSF and FFSFF. (B) Raman spectra of FSF taken with different laser excitation lines, namely 532, 633, and 785 nm. All the spectra were normalized to the methylene bending band near 1420 cm−1.
B3LYP/6-311G(2d,p) optimized structures and frontier orbitals of the F/S co-oligomers.
B3LYP/6-311G(2d,p) Raman spectra of the F/S co-oligomers (solid lines) compared with the experimental ones (dotted lines).
Calculated eigenvectors for the most intense calculated Raman wavenumbers of F/S co-oligomers.
Comparison between B3LYP/6-311G(2d,p) calculated Raman spectra in the ECC region of FSF, FSFSF and FFSFF normalized to the methyl bending band near 1420 cm−1.
Charge distribution in FSF and FDBTF, according to DFT B3LYP/6-311G(2d,p) calculations in gas phase.
B3LYP/6-311G(2d,p) calculated Raman spectra of FSF and FDBTF.
Comparison of the Raman spectra of FFSFF in the solid state and in DCM solution (at 25 °C) and in melted phase (at 225 °C).
Comparison between experimental and calculated Raman wavenumbersa and intensitiesb, together with the proposed assignmentc.
DFT/B3LYP/6-311G(2d,p) HOMO–LUMO gap and ECC wavenumber as a function of the relative torsion around the two single CC bonds of FSF (considering methyl groups in the 1,9 positions of the fluorenes).
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