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Optical absorptions in poly(paraphenylene vinylene) and poly(2,5-dimethoxy-1,4-paraphenylene vinylene) oligomers

✍ Scribed by J. Cornil; D. Beljonne; R.H. Friend; J.L. Brédas

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
629 KB
Volume
223
Category
Article
ISSN
0009-2614

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✦ Synopsis

On the basis of geometries optimized at the Austin model 1 level, we use the intermediate neglect of differential overlap method coupled with a single configuration interaction technique to calculate the optical absorption spectra of oligomers of poly(paraphenylene vinylene), PPV, and their dimethoxy-substituted derivatives. Our results are in good agreement with experimentally measured visible and UV absorption spectra for oligomers and polymers, and provide a detailed interpretation of the electronic transitions involved, distinguishing the roles of localized and delocalized E molecular orbitals. In addition to the lowest energy transition, from highest occupied to lowest unoccupied delocalized n orbitals (2.5 eV in PPV), we calculate further structure in the absorption at higher energies associated with the delocalized x orbitals. These match well the measured absorption features in PPV compounds, at 4.5 eV (tetramer ), 4.1 eV (pentamer) and 3.8 eV (hexamer, polymer).

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