Electronic properties of the base and protonated forms of polypyrrylenemethine, a small bandgap conjugated polymer
| Autor: | J.L. Brédas, J.M. Toussaint |
|---|---|
| Rok vydání: | 1991 |
| Předmět: |
chemistry.chemical_classification
Band gap Mechanical Engineering Metals and Alloys MNDO chemistry.chemical_element Protonation Polymer Conjugated system Condensed Matter Physics Photochemistry Electronic Optical and Magnetic Materials chemistry.chemical_compound chemistry Mechanics of Materials Materials Chemistry Electronic band structure Carbon Pyrrole |
| Zdroj: | Synthetic Metals. 43:3555-3558 |
| ISSN: | 0379-6779 |
| DOI: | 10.1016/0379-6779(91)91349-f |
| Popis: | We present MNDO geometry optimization results and VEH band structure calculations on the base and protonated forms of polypyrrylenemethine (PPM), a conjugated polymer based on oxidized pyrrole rings bridged by a methine-type carbon. The 1.47 eV bandgap calculated for neutral PPM decreases to 0.78 eV after protonation of the nitrogens. This is a consequence of the geometry modifications imposed by the protonation process which leads to a situation where the pyrrole rings alternate between aromatic and quinoid geometries. It is important pointing out that both the neutral and protonated forms of PPM have been recently synthesized. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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