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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.date.accessioned2010-06-22T10:29:34Z
dc.date.available2010-06-22T10:29:34Z
dc.date.created2010-01
dc.date.issued2010-01
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.identifier.issn0032-3861
dc.identifier.urihttp://hdl.handle.net/2117/7790
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.language.isoeng
dc.subjectÀrees temàtiques de la UPC::Enginyeria dels materials::Materials plàstics i polímers
dc.subject.lcshDendrimers
dc.titleElectronic characterization of all-thiophene conducting dendrimers: molecules and assemblies
dc.typeArticle
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.identifier.doi10.1016/j.polymer.2009.11.007
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttp://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TXW-4XNF6GV-3&_user=1517299&_coverDate=01%2F06%2F2010&_rdoc=1&_fmt=high&_orig=search&_sort=d&_docanchor=&view=c&_searchStrId=1194786380&_rerunOrigin=google&_acct=C000053450&_version=1&_urlVersion=0&_userid=1517299&md5=fc0304130744b0561f292a6c4d13ab68
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac2161519
dc.description.versionPostprint (published version)
local.citation.authorRodriguez, F.; Zanuy, D.; Alemán, C.
local.citation.publicationNamePolymer
local.citation.volume51
local.citation.number1
local.citation.startingPage308
local.citation.endingPage315


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