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dc.contributor.authorRuíz-Delgado, María del Carmen
dc.contributor.authorMosca, Sara
dc.contributor.authorCapel-Ferrón, Cristina
dc.contributor.authorHernández-Jolín, Víctor 
dc.contributor.authorLópez-Navarrete, Juan Teodomiro 
dc.contributor.authorBrambilla, Luigi
dc.contributor.authorTommasini, Mateo
dc.contributor.authorMilani, Alberto
dc.contributor.authorCastiglioni, Chiara
dc.contributor.authorSugiyasu, Kazunori
dc.date.accessioned2017-07-03T08:13:03Z
dc.date.available2017-07-03T08:13:03Z
dc.date.created2017
dc.date.issued2017-07-03
dc.identifier.urihttp://hdl.handle.net/10630/14087
dc.description.abstractInsulated molecular wires (IMWs) are expected to be applied to various optoelectronic applications due to their unique photophysical, electronic, and mechanical properties which originate from the absence of -stacking.[1] Kazunori et al have succeeded in the synthesis of a self-threading polythiophene with a polyrotaxane-like 3D architecture (PSTB, see Figure 1a), for which an intrawire hole mobility of 0.9 cm2 V−1 s−1 has been measured.[2] In this study we aim to evaluate for the first time the extension of the -conjugation in encapsulated polythiophenes. A comparison between the experimental Raman spectra of the self-threading PSTB polymer with their correspondent oligomers (i.e. 2STB-5STB) suggests that the effective conjugation length in the polymer is longer than five monomer units. Whether the effective conjugation length of the polymer is better described by using the long oligomer extrapolation approach or periodic DFT calculations of the polymer is discussed in detailed by exploiting the very recent potentialities of state-of-the-art quantum chemical simulations of vibrational properties for crystalline solids.es_ES
dc.description.sponsorshipUniversidad de Málaga. Campus de Excelencia Internacional Andalucía Teches_ES
dc.language.isoenges_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.subjectCompuestos cíclicos orgánicos
dc.subject.otherIsolated molecular wireses_ES
dc.subject.otherPolythiophenees_ES
dc.subject.otherDFT calculationses_ES
dc.subject.otherRamanes_ES
dc.titleMolecular and electronic structure investigation of encapsulated polytiopheneses_ES
dc.typeinfo:eu-repo/semantics/conferenceObjectes_ES
dc.centroFacultad de Cienciases_ES
dc.relation.eventtitleXXXVI Reunión Bienal de la RSEQes_ES
dc.relation.eventplaceSitges, Españaes_ES
dc.relation.eventdateJunio 2017es_ES
dc.cclicenseby-nc-ndes_ES


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