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Structure, Spectroscopic Study and ab initio Calculations on Third-order Nonlinear Optical Behavior of N-(2-Hydroxy-4-methoxybenzylidene)-3-nitroaniline
(VERLAG Z NATURFORSCH, 2008) Unver, Huseyin; Karakas, Asli; Elmali, Ayhan; Durlu, T. Nuri
N-(2-hydroxy-4-methoxybenzylidene)-3-nitroaniline (1) has been synthesized and characterized by X-ray diffraction analysis, FTIR and (1)H NMR spectroscopy. The maximum one-photon absorption (OPA) wavelengths recorded by quantum mechanical computations using a configuration interaction (CI) method are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. We have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (alpha) and second hyperpolarizabilities (gamma) by using the time-dependent Hartree-Fock (TDHF) method to provide an insight into the microscopic third-order nonlinear optical (NLO) behavior of the title compound. The ab initio calculation results with non-zero values on (hyper)polarizabilities indicate that the synthesized molecule might possess microscopic third-order NLO phenomena.