Structural Information for Conjugated Polymers from Optical Modeling

Titelangaben

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

Volltext

Link zum Volltext (externe URL):

Abstract

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.