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Copper(II)bis{2-[(4-iodophenyl)iminomethyl]-6-methoxy-phenolate} has been synthesized, characterized by UV-visible spectroscopy, and its crystal structure determined by X-ray diffraction. The Cu atom is situated on a twofold axis and the geometry around the metal centre can be described as distorted square planar with a trans configuration. The absorption maxima are shorter than 450 nm, giving rise to good optical transparency in the visible and near IR. To reveal the microscopic thirdorder NLO properties, the static second hyperpolarizabilities have been evaluated by using the ab initio time-dependent Hartree-Fock (TDHF) method. According to the results, the title complex exhibits non-zero γ values, implying microscopic third-order NLO behavior.

Third-order Nonlinear Optical Properties of Copper(II)bis{2-[(4-iodophenyl)iminomethyl]-6-methoxy-phenolate}