Excited states in bis-substituted polyenes: Configuration interaction description of the vertical excitation energies and nonlinear optical properties

D. Beljonne*, F. Meyers, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

On the basis of semi-empirical configuration interaction calculations, we analyse the influence of grafting electroactive groups on the geometric and electronic structures of polyenes. The sum-over-states formalism is applied to calculate the linear and nonlinear polarizabilities in various push-push, push-pull and pull-pull compounds. We compare the effects induced by the end groups attached to the conjugated segment on the first-, second-and third-order nonlinearities, focusing mainly on the description of the cubic response. While acceptor groups lead to a stronger enhancement of the third-order polarizabilities, γ, in short chains, donor moieties appear to be more promising candidates in order to achieve large nonlinearities in longer chains. The grafting of both strong electron-withdrawing and electron-donating groups on the conjugated chain breaks the molecular symmetry and raises considerably the γ values.

Original languageEnglish (US)
Pages (from-to)211-222
Number of pages12
JournalSynthetic Metals
Volume80
Issue number2
DOIs
StatePublished - Jun 30 1996

Keywords

  • Excited states
  • Nonlinear optical properties
  • Polyene

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Excited states in bis-substituted polyenes: Configuration interaction description of the vertical excitation energies and nonlinear optical properties'. Together they form a unique fingerprint.

Cite this