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Reviewing Extrapolation Procedures of the Electronic Properties on the p-Conjugated Polymer Limit

Autor
Torras, J.; Casanovas Salas, Jordi; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry A
Data de publicació
2012-06-19
Volum
116
Número
28
Pàgina inicial
7571
Pàgina final
7583
DOI
https://doi.org/10.1021/jp303584b Obrir en finestra nova
Projecte finançador
MAT2009-09138
Repositori
http://hdl.handle.net/2117/16315 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp303584b Obrir en finestra nova
Resum
In this article, the extrapolation procedures of π−π* electronic transition energy on π-conjugated oligomers are reexamined. Different models, including the simplest coupled oscillator, the free electron, the Hückel approach, the molecular exciton model, and some specific fitting-functions, are compared using the transition energies derived from theoretical calculations on three thiophene-based oligomer series. Specifically, oligomers of up to 30 repeating units have been considered to in...
Citació
Torras, J.; Casanovas, J.; Alemán, C. Reviewing Extrapolation Procedures of the Electronic Properties on the p-Conjugated Polymer Limit. "Journal of physical chemistry A", 19 Juny 2012, vol. 116, núm. 28, p. 7571-7583.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials

Participants