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On the structural and electronic properties of poly(3-thiophen-3-yl-acrylic acid methyl ester)

Autor
Bertran, O.; Pfeiffer, P.; Torras, J.; Armelin, E.; Estrany, F.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Polymer
Data de publicació
2007-11
Volum
48
Número
23
Pàgina inicial
6955
Pàgina final
6964
DOI
https://doi.org/10.1016/j.polymer.2007.09.033 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0032386107009378 Obrir en finestra nova
Resum
Quantum chemical calculations on small idealized systems of poly(3-thiophen-3-yl-acrylic acid methyl ester), a new polythiophene derivative soluble in polar solvents, have been performed to propose a model for this polymer. The model, which was derived from calculations at the HF/6-31G(d) and B3PW91/6-31+G(d,p) levels is defined by both the head-to-tail polymer linkages and the conformation of the acrylic acid methyl ester side groups. The p–p* lowest transition energy predicted for the polyme...
Paraules clau
Polythiophene, Transition Energy, Computer Modeling
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