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Structural and electronic properties of poly(3-thiophen-3-yl-acrylic acid)

Autor
Bertran, O.; Armelin, E.; Torras, J.; Estrany, F.; Mireia, C.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Polymer
Data de publicació
2008-04
Volum
49
Número
7
Pàgina inicial
1972
Pàgina final
1980
DOI
https://doi.org/10.1016/j.polymer.2008.02.036 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0032386108001894 Obrir en finestra nova
Resum
This work presents a combined theoretical and experimental study of poly(3-thiophene-3-yl acrylic acid), a new polythiophene derivative soluble in polar solvents. Quantum chemical calculations on small oligomers were performed to propose a structural model for this polymer. Specifically, the minimum energy conformations and the rotational profiles of the different isomeric derivatives constructed for a model system formed by two monomeric units were calculated. The resulting model, which shows h...
Paraules clau
Computer Modeling, Polythiophene, Transition Energy
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