Electronic structure and nonlinear optical properties of push–pull conjugated molecules

F. Meyers, J. L. Brédas

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


We present a review of ab initio calculations we recently performed on organic molecules presenting promising quadratic nonlinear optical properties. These molecules constitute so‐called push–pull conjugated compounds in which a conjugated segment is capped at one end by an acceptor group and at the other end by a donor group. We foucs on three series of systems: (i) p‐amino‐p′‐nitrodiphenylacetylenes for which “unusual” distorsion patterns have been recently reported; (ii) benzodithiapolyenals, which present among the largest second‐order polarizabilities ever measured; and (iii) 2‐methylene‐2H‐pyrrole derivatives. Our results are found to provide a detailed understanding of the avilable experimental data.

Original languageEnglish (US)
Pages (from-to)1595-1614
Number of pages20
JournalInternational Journal of Quantum Chemistry
Issue number5
StatePublished - Jun 5 1992
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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