Show simple item record

dc.contributor.authorRodríguez Ropero, Francisco
dc.contributor.authorZanuy Gomara, David
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.identifier.citationRodriguez, F.; Zanuy, D.; Alemán, C. Electronic characterization of all-thiophene conducting dendrimers: molecules and assemblies. "Polymer", Gener 2010, vol. 51, núm. 1, p. 308-315.
dc.description.abstractThe molecular and electronic structure of all-thiophene dendrimers in both the neutral and oxidized states have been investigated performing quantum mechanical calculations on systems of up to 30 rings. Results evidenced that the repulsive steric interactions between the neighboring thiophene rings induce significant distortions from the planarity independently of the electronic state. On the other hand, the ionization potential per thiophene ring and the lowest π-π* transition energy decreases with the inverse of the longest a-conjugated chain of the dendrimer, i.e. when the generation increases. The lowest π-π* transition energy predicted for an infinite generation dendrimer is 2.08 eV indicating that these materials are potential candidates to be used in optoelectronics. Additionally, Quantum mechanics/molecular mechanics calculations have been performed considering both the sandwich and T-shaped supramolecular arrangements. Results showed not only the stability of these aggregates but also the significant influence of the intermolecular electronic delocalization in the electronic properties of these materials.
dc.format.extent8 p.
dc.subjectÀrees temàtiques de la UPC::Enginyeria dels materials::Materials plàstics i polímers
dc.titleElectronic characterization of all-thiophene conducting dendrimers: molecules and assemblies
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.description.peerreviewedPeer Reviewed
dc.rights.accessRestricted access - publisher's policy
dc.description.versionPostprint (published version)
local.citation.authorRodriguez, F.; Zanuy, D.; Alemán, C.

Files in this item


This item appears in the following Collection(s)

Show simple item record

All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder