Modeling the Dynamics of Chromophores in Conjugated Polymers: The Case of Poly(2-methoxy-5-(2'-ethylhexyl)oxy 1,4-phenylenevinylene) (MEH-PPV)

De Leener, C.; Hennebicq, E.; Sancho Garcia, J.C.; Beljonne, David

doi:10.1021/jp8029902

Article (Scientific journals)

Modeling the Dynamics of Chromophores in Conjugated Polymers: The Case of Poly(2-methoxy-5-(2'-ethylhexyl)oxy 1,4-phenylenevinylene) (MEH-PPV)

De Leener, C.; Hennebicq, E.; Sancho Garcia, J.C. et al.

2009 • In Journal of Physical Chemistry B, 113 (5), p. 1311-1322

Peer Reviewed verified by ORBi

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https://hdl.handle.net/20.500.12907/22078

DOI
10.1021/jp8029902

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Abstract :

[en] By combining force-field approaches to quantum-chemical techniques, we have explored the influence of conformational changes on the nature of the lowest electronic excitations in model chains of poly(2-methoxy-5-(2'-ethylhexyl)oxy 1,4-phenylene vinylene) (MEH-PPV). The presence of conformational kinks yields a multichromophoric picture for the electronic excitations, where conjugated segments with an average length of approximately 8 repeat units are delineated by defects. This description applies to both isolated chains and to the bulk material, though very different dynamics are at play. Calculations on interacting polymer chains show that local fluctuations in the density give rise to chains that are on average more planar and thus appear as red sites. These results are discussed in light of recent single molecule spectroscopy data.

Disciplines :

Physics

Author, co-author :

De Leener, C.

Hennebicq, E.

Sancho Garcia, J.C.

Beljonne, David ; Université de Mons > Faculté de Médecine et de Pharmacie > Chimie générale, organique et biomédicale ; Université de Mons > Faculté des Sciences > Service de Chimie des matériaux nouveaux

Language :

English

Title :

Modeling the Dynamics of Chromophores in Conjugated Polymers: The Case of Poly(2-methoxy-5-(2'-ethylhexyl)oxy 1,4-phenylenevinylene) (MEH-PPV)

Publication date :

05 February 2009

Journal title :

Journal of Physical Chemistry B

ISSN :

1520-6106

Publisher :

American Chemical Society, United States - District of Columbia

Volume :

113

Issue :

Pages :

1311-1322

Peer reviewed :

Peer Reviewed verified by ORBi

Research unit :

S817 - Chimie des matériaux nouveaux

Research institute :

R400 - Institut de Recherche en Science et Ingénierie des Matériaux

Commentary :

Publié en ligne le 14 janvier 2009

Available on ORBi UMONS :

since 10 June 2010

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