Absorption spectra of model single chains of conducting polyaniline

The Journal of Physical Chemistry. B
Jasmina PetrovaAlia Tadjer

Abstract

The theoretical study addresses the type and nature of the transitions in the absorption spectra of octamers, dodecamers, and hexadecamers of the emeraldine salt-the conducting form of polyaniline. Each of the fully protonated oligomers is modeled in its lowest singlet (bipolaronic form) and highest possible multiplicity (polaronic form). Two configurations of the chloride counterions with respect to the oligomer chains are considered. All structures are optimized with BLYP/6-31G*/PCM, while the spectra are evaluated with CIS/6-31G*/PCM. The optical behavior of the bipolaronic and polaronic forms of the investigated systems is discussed and compared to relevant experimental data. The optical transitions at about 400 and 800 nm characteristic for the emeraldine salt are registered for all model structures. Weighed against experimental and earlier theoretical findings the results prove that CIS gives qualitatively correct electronic spectra of these conjugated species. While the two configurations have almost identical spectra in the highest multiplicity, the singlets' absorption conduct turns out to be sensitive to the counterions position. In all cases the most intensive absorption is the longest wavelength one in the near-IR r...Continue Reading

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Citations

Jul 26, 2017·The Journal of Physical Chemistry. a·Jasmina PetrovaAlia Tadjer
Apr 18, 2014·ACS Nano·Hangjun DingChristopher John Bettinger

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