Theoretical design of organic chromophores with large two-photon absorption cross-sections

D. Beljonne*, T. Kogej, S. R. Marder, J. W. Perry, J. L. Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

Design strategies and structure-property relationships for two-photon absorption in conjugated molecules are described on the basis of correlated quantum-chemical calculations. We first focus on stilbene derivatives with centrosymmetric structures. We found that derivatization of the conjugated molecule with electroactive groups in a quadrupolar-like arrangement leads to a large increase in the two-photon absorption cross section, δ. Next, we consider a noncentrosymmetric dipolar compound built by grafting donor and acceptor end-groups on stilbene. In this case also, the calculations predict huge enhancement factors in δ upon substitution. In both cases (centrosymmetric and noncentrosymmetric compounds), the quantum-chemical description provides rich insight into the mechanisms for the two-photon absorption phenomenon.

Original languageEnglish (US)
Pages (from-to)461-480
Number of pages20
JournalMolecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics
Volume21
Issue number1-4
StatePublished - Jun 1999
Externally publishedYes

ASJC Scopus subject areas

  • Control and Systems Engineering
  • Condensed Matter Physics

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