Calculations of dipole moments, optical spectra, and second-order hyperpolarizability coefficients of some mono- and disubstituted stilbene models for the design of nonlinear optical materials

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Abstract

The effects of substituents on the ground- and excited-state dipole moments, optical spectra, and second-order hyperpolarizability (β) in mono- and disubstituted stilbenes were studied. It was found that ground-state dipole moments as well as the charge on the 4′-position in 4-substituted stilbenes correlate with ∑σp. For optical spectra (λmax and oscillator strength), excited-state dipole moments, and βzzz, a correlation with both ∑σp and ∑σ+/- was found.

Original languageEnglish (US)
Pages (from-to)2385-2390
Number of pages6
JournalJournal of physical chemistry
Volume92
Issue number8
DOIs
StatePublished - 1988

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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