Abstract
The nonlinear optical properties of title compounds calculated by AM1/finite field (AM1/FF) approach are discussed based on their crystal parameters. The origins of large molecular first hyperpolarizahilitiesβ and good transparency of the compounds are explained well through the aromatic character enhancement in the excited state and the short conjugation length in the ground state. Results show that the difference ofβ values obtained by two experimental methods (Solvatochromic and Hyper Rayleigh Scattering) is due to the molecular quasi-two-dimension character and the octupolar components’ contribution. The calculation has also demonstrated that the change ofγ xxx caused by different donor substituents is linearly related with the Hammett substituent constant σ+.
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