Regio-Regular Oligo and Poly(3-hexyl thiophene): Precise Structural Markers from the Vibrational Spectra of Oligomer Single Crystals.
Agumba, John O.
KAUST Grant NumberCRG-1-2012-THO-015
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Abstract© 2014 American Chemical Society. In this work, we report a comparative analysis of the infrared and Raman spectra of octa(3-hexylthiophene) (3HT)8, trideca(3-hexylthiophene) (3HT)13, and poly(3-hexylthiophene) P3HT recorded in various phases, namely, amorphous, semicrystalline, polycrystalline and single crystal. We have based our analysis on the spectra of the (3HT)8 single crystal (whose structure has been determined by selected area electron diffraction) taken as reference and on the results of DFT calculations and molecular vibrational dynamics. New and precise spectroscopic markers of the molecular structures show the existence of three phases, namely: hairy (phase 1), ordered (phase 2), and disordered/amorphous (phase 3). Conceptually, the identified markers can be used for the molecular structure analysis of other similar systems.
CitationBrambilla L, Tommasini M, Botiz I, Rahimi K, Agumba JO, et al. (2014) Regio-Regular Oligo and Poly(3-hexyl thiophene): Precise Structural Markers from the Vibrational Spectra of Oligomer Single Crystals. Macromolecules 47: 6730–6739. Available: http://dx.doi.org/10.1021/ma501614c.
SponsorsAuthors thank Felix P. V. Koch and Paul Smith for providing the oligothiophenes and Gunter Reiter for discussions. We acknowledge Chiara Castiglioni for her enthousiastic support all over the years. N.S. acknowledges her support by a European Research Council (ERC) Starting Independent Researcher Fellowship under Grant Agreement No. 279587 and a KAUST Competitive Research Grant (CRG-1-2012-THO-015).
PublisherAmerican Chemical Society (ACS)