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Structural Information for Conjugated Polymers from Optical Modeling

Title data

Marcus, Max ; Milward, Jonathan D. ; Köhler, Anna ; Barford, William:
Structural Information for Conjugated Polymers from Optical Modeling.
In: The Journal of Physical Chemistry A. Vol. 14 (2018) Issue 122 . - pp. 3621-3625. - 5 S..
ISSN 1520-5215
DOI: https://doi.org/10.1021/acs.jpca.8b01585

Official URL: Volltext

Abstract in another language

We use a Frenkel–Holstein model of uncoupled chains in the adiabatic limit to simulate the optical spectra of the conjugated polymer ladder-type poly(p-phenylene) derivative (MeLPPP), which is a planar conjugated polymer with especially low interchain interactions. The theoretical calculations correctly reproduce the vibronic spectra and yield reasonable torsion angles between adjacent phenyl rings. The success of this approach indicates that, in contrast to interchain coupling, the strong electronic coupling along a polymer chain is more appropriately described in the adiabatic limit.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Lehrstuhl Experimentalphysik II - Optoelektronik weicher Materie > Lehrstuhl Experimentalphysik II - Optoelektronik weicher Materie - Univ.-Prof. Dr. Anna Köhler
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Lehrstuhl Experimentalphysik II - Optoelektronik weicher Materie
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 13 Apr 2018 08:10
Last Modified: 13 Apr 2018 08:10
URI: https://eref.uni-bayreuth.de/id/eprint/43456