Abstract
A series of twenty-four Schiff's bases was synthesized and nonresonant static molecular second order polarizabilities (β) of these compounds were theoretically calculated and compared with experimental values. The computational method employed obtained: (a) values of polarization versus static electric fields using a semiempirical Hamiltonian; (b) all tensor elements of β by performing polynomial fits of the former data, within the finite-field approach. The experimental values were obtained using a modified electric field induced second harmonic generation (EFISH) experiment with 1,4-dioxane as the solvent. The measured quantities were the projection of β on μ (the permanent dipole moment), relative to MNA (2-methyl-4-nitroaniline). The correlation between the predicted static molecular quantities and their corresponding experimental values was 0.95 (based on a simple least-squares regression forced through the origin). A factor of 8.7 ± 0.3 was determined to be the adjustment parameter for Schiff's bases to account for the solvent and dispersion effects at the fundamental wavelength of 1064 nm.
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