New Sulfonyl-Containing Materials for Nonlinear Optics: Semiempirical Calculations, Synthesis, and Properties

Abraham Ulman, Craig S. Willand, Werner Kohler, Douglas R. Robello, David J. Williams, Laura Handley

Research output: Contribution to journalArticlepeer-review

Abstract

In this study we describe semiempirical calculations, synthesis, ground-state dipole moment measurements, and measurements of molecular second-order hyperpolarizability coefficients (β) for new stilbene and azobenzene derivatives containing a methylsulfonyl group as the electron acceptor. We show that theoretical calculations can be used to predict the trends for molecular hyperpolarizabilities between similar compounds and that these gas-phase calculations underestimate β values, probably as a result of the valence basis set used in the calculations. Whereas the sulfone group has been demonstrated to give molecular hyperpolarizabilities somewhat less than those of similar nitro compounds, the difference becomes less as the degree of conjugation is increased. The increased transparency in the visible spectrum and the synthetic flexibility may make sulfonyl compounds important for some applications.

Original languageEnglish (US)
Pages (from-to)7083-7090
Number of pages8
JournalJournal of the American Chemical Society
Volume112
Issue number20
DOIs
StatePublished - Jan 1990

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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