Cyano-substituted polyparaphenylene vinylene: Description of the nature of the lowest singlet and triplet excited states

J. Cornil*, D. A. Dos Santos, D. Beljonne, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review


The lowest singlet and triplet excited states in cyano-substituted phenylene vinylene oligomers are characterized by means of configuration interaction calculations. First, the vertical singlet-singlet, S0 → S1, singlet-triplet, S0 → T1, and triplet-triplet T1 → Tn, excitation energies are evaluated in oligomers ranging in size from two to five phenylene rings; the spatial extent of the S1, T1, and Tn excited states is estimated on the basis of a simple analysis of their wavefunctions. We then pay attention to the lattice distortions taking place in the lowest singlet and triplet excited states of these model oligomers. In each case, the results are compared to those obtained for the corresponding unsubstituted oligo(phenylene vinylene)s. Besides the bathochromic shift associated with the electroactive character of the substituents, an overall localization of the excited state wavefunction is found when going from unsubstituted to cyano-substituted oligomers.

Original languageEnglish (US)
Pages (from-to)72-81
Number of pages10
JournalProceedings of SPIE - The International Society for Optical Engineering
StatePublished - 1997
Externally publishedYes
EventOrganic Light-Emitting Materials and Devices - San Diego, CA, United States
Duration: Jul 30 1997Aug 1 1997


  • Excited states
  • Geometry relaxation phenomena
  • Light-emitting diodes
  • Polyparaphenylene vinylene and derivatives

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


Dive into the research topics of 'Cyano-substituted polyparaphenylene vinylene: Description of the nature of the lowest singlet and triplet excited states'. Together they form a unique fingerprint.

Cite this