Regio-Regular Oligo and Poly(3-hexyl thiophene): Precise Structural Markers from the Vibrational Spectra of Oligomer Single Crystals.

Luigi Brambilla, Matteo Tommasini, Ioan Botiz, Khosrow Rahimi, John O. Agumba, Natalie Stingelin, Giuseppe Zerbi

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)6730-6739
Number of pages10
JournalMacromolecules
Volume47
Issue number19
DOIs
StatePublished - Oct 3 2014
Externally publishedYes

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