Large molecular hyperpolarizabilities. Quantitative analysis of aromaticity and auxiliary donor-acceptor effects

Israel D.L. Albert, Tobin J. Marks, Mark A. Ratner

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The linear and nonlinear optical properties of donor-acceptor π-electron chromophores having conjugated bridges varying in aromaticity and electron excessivity are investigated using the INDO/1 semiempirical Hamiltonian. NLO response properties of such chromophores are more sensitive to the electron excessivity of the bridges than to bridge aromaticity. Electron-excessive/deficient heterocyclic bridges have lesser/greater tendency to deplete the electron density from the donor/acceptor groups and thus increase their donor/acceptor ability. Thus, electron-excessive heterocyclic bridges act as auxiliary donors while electron-deficient heterocyclic bridges act as auxiliary acceptors, significantly enhancing NLO response. Interposing charged five-membered auxiliary donor and acceptor fragments between strong donor or acceptor groups results in large computed second-order NLO response.

Original languageEnglish
Pages (from-to)6575-6582
Number of pages8
JournalJournal of the American Chemical Society
Issue number28
Publication statusPublished - Jul 16 1997


ASJC Scopus subject areas

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

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