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dc.contributor.authorCordova Mateo, Esther
dc.contributor.authorBertran Cànovas, Òscar
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.authorSchlüter, A. Dieter
dc.contributor.authorKroeger, Matin
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física Aplicada
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.date.accessioned2015-04-09T07:49:34Z
dc.date.available2015-04-09T07:49:34Z
dc.date.created2015-01-01
dc.date.issued2015-01-01
dc.identifier.citationCordova, E. [et al.]. Internal organization of macromonomers and dendronized polymers based on thiophene dendrons. "Soft matter", 01 Gener 2015, vol. 11, núm. 6, p. 1116-1126.
dc.identifier.issn1744-683X
dc.identifier.urihttp://hdl.handle.net/2117/27194
dc.description.abstractThe internal organization of macromonomers (MGs) consisting of all-thiophene dendrons of generation g = 2 and 3 attached to a phenyl core, as well as of the dendronized polymers resulting from polymerization of these macromonomers (PG2 and PG3, respectively), has been investigated using theoretical methods. The conformational preferences of the MGs, determined using density functional theory calculations, are characterized by the relative orientation between dendrons and core. We find that the strain of the MGs increases with the generation number and is alleviated by small conformational re-arrangements of the peripheral thiophene rings. The conformations obtained for the MGs have subsequently been used to construct models for the dendronized polymers. Classical molecular dynamics simulations have evidenced that the interpenetration of dendrons belonging to different repeat units is very small for PG2. In contrast, the degree of interpenetration is found to be very high for PG3, which also shows a significant degree of backfolding (i.e. occurrence of peripheral methyl groups approaching the backbone). Consequently, PG2 behaves as a conventional linear flexible polymer bearing bulk pendant groups, whereas PG3 is better characterized as a semirigid homogeneous cylinder. The two polymers are stabilized by pi-pi stacking interactions, even though these are significantly more abundant for PG3 than for PG2; the average numbers of interactions per repeat unit are 3.0 and 8.8 for PG2 and PG3, respectively. While in these interactions the thiophene rings can adopt either parallel (sandwich) or perpendicular (T-shaped) dispositions, the former scenario turns out to be the most abundant
dc.format.extent11 p.
dc.language.isoeng
dc.subjectÀrees temàtiques de la UPC::Enginyeria química
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshDensity functionals
dc.subject.lcshLight emitting diodes
dc.subject.lcshGaussian basis sets (Quantum mechanics)
dc.subject.lcshMolecular dynamics
dc.subject.otherDENSITY-FUNCTIONAL THEORY
dc.subject.otherLIGHT-EMITTING-DIODES
dc.subject.otherGAUSSIAN-BASIS SETS
dc.subject.otherMOLECULAR-DYNAMICS
dc.subject.otherOLIGOTHIOPHENE DENDRIMERS
dc.subject.otherCOMPUTER-SIMULATION
dc.subject.otherINTRINSIC-VISCOSITY
dc.subject.otherHOMOLOGOUS SERIES
dc.subject.otherEXACT EXCHANGE
dc.subject.otherFORCE-FIELD
dc.titleInternal organization of macromonomers and dendronized polymers based on thiophene dendrons
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.subject.lemacPolímers conductors
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.identifier.doi10.1039/c4sm02523g
dc.rights.accessOpen Access
local.identifier.drac15504996
dc.description.versionPostprint (published version)
local.citation.authorCordova, E.; Bertran, O.; Aleman, C.; Schlüter, A.; Kroeger, M.
local.citation.publicationNameSoft matter
local.citation.volume11
local.citation.number6
local.citation.startingPage1116
local.citation.endingPage1126


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