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

doi:10.1021/ma501614c

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

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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.

Original language	English (US)
Pages (from-to)	6730-6739
Number of pages	10
Journal	Macromolecules
Volume	47
Issue number	19
DOIs	https://doi.org/10.1021/ma501614c
State	Published - Oct 3 2014
Externally published	Yes

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

abstract = "{\textcopyright} 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.",

author = "Luigi Brambilla and Matteo Tommasini and Ioan Botiz and Khosrow Rahimi and Agumba, {John O.} and Natalie Stingelin and Giuseppe Zerbi",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledged KAUST grant number(s): CRG-1-2012-THO-015 Acknowledgements: Authors 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). This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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doi = "10.1021/ma501614c",

language = "English (US)",

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T1 - Regio-Regular Oligo and Poly(3-hexyl thiophene): Precise Structural Markers from the Vibrational Spectra of Oligomer Single Crystals.

AU - Brambilla, Luigi

AU - Tommasini, Matteo

AU - Botiz, Ioan

AU - Rahimi, Khosrow

AU - Agumba, John O.

AU - Stingelin, Natalie

AU - Zerbi, Giuseppe

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledged KAUST grant number(s): CRG-1-2012-THO-015 Acknowledgements: Authors 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). This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2014/10/3

Y1 - 2014/10/3

N2 - © 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.

AB - © 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.

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U2 - 10.1021/ma501614c

DO - 10.1021/ma501614c

M3 - Article

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JO - Macromolecules

JF - Macromolecules

IS - 19

ER -

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

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