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π-conjugation and charge polarization in fluorene-dibenzothiophene-S,S-dioxide co-oligomers by Raman spectroscopy and quantum chemistry
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10.1063/1.3526487
/content/aip/journal/jcp/134/4/10.1063/1.3526487
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3526487

Figures

Image of FIG. 1.
FIG. 1.

Chemical structures of F, S, and DBT moieties.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

DFT B3LYP/6-311G(2d,p) calculated interbenzene ring bond distances and dihedral angles between the moieties in FFF, FFFFF, FAFAF, and FBDTF oligomers.

Image of FIG. 4.
FIG. 4.

Experimental solid-state and B3LYP/6-311G(2d,p) Raman spectra of FSF.

Image of FIG. 5.
FIG. 5.

Calculated eigenvectors for FSF.

Image of FIG. 6.
FIG. 6.

Raman spectra of the F/S co-oligomers studied as solid samples.

Image of FIG. 7.
FIG. 7.

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.

Image of FIG. 8.
FIG. 8.

B3LYP/6-311G(2d,p) optimized structures and frontier orbitals of the F/S co-oligomers.

Image of FIG. 9.
FIG. 9.

B3LYP/6-311G(2d,p) Raman spectra of the F/S co-oligomers (solid lines) compared with the experimental ones (dotted lines).

Image of FIG. 10.
FIG. 10.

Calculated eigenvectors for the most intense calculated Raman wavenumbers of F/S co-oligomers.

Image of FIG. 11.
FIG. 11.

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.

Image of FIG. 12.
FIG. 12.

Charge distribution in FSF and FDBTF, according to DFT B3LYP/6-311G(2d,p) calculations in gas phase.

Image of FIG. 13.
FIG. 13.

B3LYP/6-311G(2d,p) calculated Raman spectra of FSF and FDBTF.

Image of FIG. 14.
FIG. 14.

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).

Tables

Generic image for table
Table I.

Comparison between experimental and calculated Raman wavenumbersa and intensitiesb, together with the proposed assignmentc.

Generic image for table
Table II.

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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/content/aip/journal/jcp/134/4/10.1063/1.3526487
2011-01-27
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: π-conjugation and charge polarization in fluorene-dibenzothiophene-S,S-dioxide co-oligomers by Raman spectroscopy and quantum chemistry
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3526487
10.1063/1.3526487
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