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

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 ∑σ_p. For optical spectra (λ_max and oscillator strength), excited-state dipole moments, and β_zzz, a correlation with both ∑σ_p and ∑σ^+/- was found.