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dc.contributor.authorBrambilla, Luigi
dc.contributor.authorTommasini, Matteo
dc.contributor.authorBotiz, Ioan
dc.contributor.authorRahimi, Khosrow
dc.contributor.authorAgumba, John O.
dc.contributor.authorStingelin, Natalie
dc.contributor.authorZerbi, Giuseppe
dc.date.accessioned2016-02-28T05:51:57Z
dc.date.available2016-02-28T05:51:57Z
dc.date.issued2014-10-14
dc.identifier.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.
dc.identifier.issn0024-9297
dc.identifier.issn1520-5835
dc.identifier.doi10.1021/ma501614c
dc.identifier.urihttp://hdl.handle.net/10754/599482
dc.description.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.
dc.description.sponsorshipAuthors 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).
dc.publisherAmerican Chemical Society (ACS)
dc.titleRegio-Regular Oligo and Poly(3-hexyl thiophene): Precise Structural Markers from the Vibrational Spectra of Oligomer Single Crystals.
dc.typeArticle
dc.identifier.journalMacromolecules
dc.contributor.institutionPolitecnico di Milano, Milan, Italy
dc.contributor.institutionUniversitatea Babes-Bolyai din Cluj-Napoca, Cluj Napoca, Romania
dc.contributor.institutionImperial College London, London, United Kingdom
dc.contributor.institutionRheinisch-Westfalische Technische Hochschule Aachen, Aachen, Germany
dc.contributor.institutionUniversitat Freiburg im Breisgau, Freiburg im Breisgau, Germany
kaust.grant.numberCRG-1-2012-THO-015


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