Effects of perfluorination on thiophene and pyrrole oligomers
dc.citation.epage | 5405 | en_US |
dc.citation.issueNumber | 16 | en_US |
dc.citation.spage | 5397 | en_US |
dc.citation.volumeNumber | 114 | en_US |
dc.contributor.author | Salzner, U. | en_US |
dc.date.accessioned | 2016-02-08T09:58:57Z | |
dc.date.available | 2016-02-08T09:58:57Z | |
dc.date.issued | 2010 | en_US |
dc.department | Department of Chemistry | en_US |
dc.description.abstract | The effect of perfluorination on thiophene and pyrrole oligomers in neutral, cationic, and anionic states was investigated with density functional theory at the (TD)B3P86-30%/6-31G* level. For the title compounds fluorination leads to planarization. For pyrroles a band gap reduction of 0.58 eV results, as unsubstituted pyrroles are nonplanar and disordered in the solid state. For thiophene the band gap is slightly increased as long thiophene oligomers are almost planar. Ionization energies and electron affinities increase upon fluorination by 0.65 and 0.60 eV for polythiophene and by 0.45 and 0.90 eV for polypyrrole. Conduction band widths increase by 0.5 for polythiophene and by 0.7 eV for polypyrrole. Spectra of charged (doped) forms are almost identical to those of the parent systems. Like parent systems, fluorinated oligomers with chain lengths of more than six rings develop a third UV absorption that increases in strength and decreases in energy upon chain length increase. | en_US |
dc.description.provenance | Made available in DSpace on 2016-02-08T09:58:57Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2010 | en |
dc.identifier.doi | 10.1021/jp1005633 | en_US |
dc.identifier.eissn | 1520-5215 | |
dc.identifier.issn | 1089-5639 | |
dc.identifier.uri | http://hdl.handle.net/11693/22348 | |
dc.language.iso | English | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1021/jp1005633 | en_US |
dc.source.title | Journal of Physical Chemistry A | en_US |
dc.subject | Anionic state | en_US |
dc.subject | Band gap reduction | en_US |
dc.subject | Band gaps | en_US |
dc.subject | Fluorinated oligomer | en_US |
dc.subject | Ionization energies | en_US |
dc.subject | Perfluorination | en_US |
dc.subject | Planarization | en_US |
dc.subject | Poly-thiophene | en_US |
dc.subject | Thiophene oligomers | en_US |
dc.subject | Title compounds | en_US |
dc.subject | UV absorption | en_US |
dc.subject | Chain length | en_US |
dc.subject | Density functional theory | en_US |
dc.subject | Dyes | en_US |
dc.subject | Electron mobility | en_US |
dc.subject | Energy gap | en_US |
dc.subject | Fluorination | en_US |
dc.subject | Fluorine | en_US |
dc.subject | Halogenation | en_US |
dc.subject | Nitrogen compounds | en_US |
dc.subject | Oligomers | en_US |
dc.subject | Polypyrroles | en_US |
dc.subject | Potassium compounds | en_US |
dc.subject | Pyrrole derivative | en_US |
dc.subject | Thiophene derivative | en_US |
dc.subject | Chemical model | en_US |
dc.subject | Chemistry | en_US |
dc.subject | Synthesis | en_US |
dc.subject | Models, Chemical | en_US |
dc.subject | Pyrroles | en_US |
dc.subject | Quantum Theory | en_US |
dc.subject | Thiophenes | en_US |
dc.title | Effects of perfluorination on thiophene and pyrrole oligomers | en_US |
dc.type | Article | en_US |
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