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From poly(3,4-ethylenedioxythiophene) to poly(3,4-phenylenedioxythiophene) : impact of the ethylene bridge by the phenyl ring in the molecular propierties
dc.contributor | Zanuy Gómara, David, |
dc.contributor.author | Carrión Fajardo, Sergio |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.date.accessioned | 2010-12-21T18:14:54Z |
dc.date.available | 2010-12-21T18:14:54Z |
dc.date.issued | 2010-09 |
dc.identifier.uri | http://hdl.handle.net/2099.1/10609 |
dc.description.abstract | The structural and electronic properties of poly(3,4-phenylenedioxythiophene) and poly(3,4- ethylenedioxythiophene) have been studied using quantum mechanical methods. Calculations have been performed considering a series of oligomers up to 12 repeating units in the neutral and cation states, results being used to extrapolate the properties of the two polymers in the undoped and doped states. Moreover, the electronic properties were estimated in gas-phase and acetonitrile solution, the latter solvent being used in the electrogeneration of the two conducting polymers. A detailed analysis of the results indicates that, although the p-p* transition energy of poly(3,4- ethylenedioxythiophene) is lower than that of poly(3,4-phenylenedioxythiophene) in the neutral state, the latter behaves as excellent electronic conductor upon p-doping. Accordingly, the oxidized poly(3,4-phenylenedioxythiophene) shows the lowest p-p* electron transition energy |
dc.language.iso | eng |
dc.publisher | Universitat Politècnica de Catalunya |
dc.subject | Àrees temàtiques de la UPC::Enginyeria dels materials::Materials plàstics i polímers |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química::Química física |
dc.subject.lcsh | Polymers -- Electronic properties |
dc.subject.lcsh | Polymers -- Structure |
dc.subject.lcsh | Quantum theory |
dc.title | From poly(3,4-ethylenedioxythiophene) to poly(3,4-phenylenedioxythiophene) : impact of the ethylene bridge by the phenyl ring in the molecular propierties |
dc.type | Master thesis |
dc.subject.lemac | Polímers -- Propietats electròniques |
dc.subject.lemac | Polímers -- Estructura |
dc.subject.lemac | Quàntums, Teoria dels |
dc.rights.access | Restricted access - author's decision |
dc.audience.educationlevel | Màster |
dc.audience.mediator | Escola Tècnica Superior d'Enginyeria Industrial de Barcelona |
dc.audience.degree | MÀSTER UNIVERSITARI EN POLÍMERS I BIOPOLÍMERS (Pla 2009) |