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Modeling the structural and electronic properties of an optically active regioregular polythiophene

Autor
Bertran, O.; Torras, J.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
The journal of physical chemistry. Part C, nanomaterials and interfaces
Data de publicació
2010-06-03
Volum
114
Número
25
Pàgina inicial
11074
Pàgina final
11080
DOI
https://doi.org/10.1021/jp102223s Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/8005 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp102223s Obrir en finestra nova
Resum
A comprehensive theoretical study about the structural and electronic molecular properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl)phenyl)thiophene] and its model oligomers has been developed with use of quantum mechanical calculations. Results show two stable arrangements for the investigated oligomers. The first one consists of a plain structure with all the inter-ring dihedral angles arranged in a syn-gauche+ conformation rather than the anti-gauche+ typica...
Citació
Bertran, O.; Torras, J.; Alemán, C. Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene. "The journal of physical chemistry. Part C, nanomaterials and interfaces", 03 Juny 2010, vol. 114, núm. 25, p. 11074-11080.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants