Structural Information for Conjugated Polymers from Optical Modeling.
J Phys Chem A
; 122(14): 3621-3625, 2018 Apr 12.
Article
em En
| MEDLINE
| ID: mdl-29565593
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.
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MEDLINE
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En
Ano de publicação:
2018
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Article