Synthesis, molecular structure, spectroscopic studies and second-order nonlinear optical behaviour of N,N′-(2-hydroxy-propane-1,3-diyl)-bis(5-nitrosalicylaldiminato-N,O)-copper(II)

N,N′-(2-Hydroxy-propane-1,3-diyl)-bis(5-nitrosalicylaldiminato-N,O)-copper(II) has been synthesized. The crystal structure has been determined by X-ray diffraction analysis, and linear optical characterization has been determined by UV-vis spectroscopy. It was found that the molecule under investigation has solvatochromic behaviour in the UV region, implying non-zero microscopic first hyperpolarizability. To reveal the microscopic nonlinear optical (NLO) properties, the static first hyperpolarizabilities (β) and the electric dipole moments (μ) were evaluated by using the ab initio finite field (FF) method. According to the results of the FF calculations, the synthesized compound exhibits non-zero β values, and it might have microscopic NLO behaviour. © 2006 Elsevier B.V. All rights reserved.