Conformational disorder of conjugated polymers

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Conformational disorder of conjugated polymers. / Westenhoff, Sebastian; Beenken, Wichard J D; Yartsev, Arkady; Greenham, Neil C.

I: Journal of Chemical Physics, Vol. 125, Nr. 15, 2006.

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Westenhoff, Sebastian ; Beenken, Wichard J D ; Yartsev, Arkady ; Greenham, Neil C. / Conformational disorder of conjugated polymers. I: Journal of Chemical Physics. 2006 ; Vol. 125, Nr. 15.

RIS

TY - JOUR

T1 - Conformational disorder of conjugated polymers

AU - Westenhoff, Sebastian

AU - Beenken, Wichard J D

AU - Yartsev, Arkady

AU - Greenham, Neil C

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)

PY - 2006

Y1 - 2006

N2 - Conformational disorder of conjugated polymers is an important issue to be understood and quantified. In this paper we present a new method to assess the chain conformation of conjugated polymers based on measurements of intrachain energy transfer. The chain conformation is modeled on the basis of monomer-monomer interactions, such as torsion, bending, and stretching of the connecting bond. The latter two potentials are assumed to be harmonic, while the torsional potential was calculated by density functional theory using B3-LYP functional with the SVP basis set. The energy transfer dynamics of excitons on these chains are quantitatively simulated using Forster-type line-dipole energy transfer. This allows us to compare the simulated ground state conformation of single polymer chains to ultrafast depolarization experiments of poly [3-(2,5-dioctylphenyl)thiophene] in solution. We identify torsional rotation as the main contributor to conformational disorder and find that this disorder is mainly controlled by the energy difference between syn and anti bonds.

AB - Conformational disorder of conjugated polymers is an important issue to be understood and quantified. In this paper we present a new method to assess the chain conformation of conjugated polymers based on measurements of intrachain energy transfer. The chain conformation is modeled on the basis of monomer-monomer interactions, such as torsion, bending, and stretching of the connecting bond. The latter two potentials are assumed to be harmonic, while the torsional potential was calculated by density functional theory using B3-LYP functional with the SVP basis set. The energy transfer dynamics of excitons on these chains are quantitatively simulated using Forster-type line-dipole energy transfer. This allows us to compare the simulated ground state conformation of single polymer chains to ultrafast depolarization experiments of poly [3-(2,5-dioctylphenyl)thiophene] in solution. We identify torsional rotation as the main contributor to conformational disorder and find that this disorder is mainly controlled by the energy difference between syn and anti bonds.

U2 - 10.1063/1.2358682

DO - 10.1063/1.2358682

M3 - Article

VL - 125

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 15

ER -