LAUSR

Abstract A new non-linear optical inorganic–organic hybrid material [H3NCH2(C4H4NH)]ZnCl4 (3-ampH2)ZnCl4) has been synthesized and characterized by single-crystal X-ray diffraction, thermal analysis and UV–visible absorption. The compound crystallizes in the non-centrosymmetric orthorhombic space group Cmc21 allowing in principle non-linear optical properties. The structure consists of (3-ampH2)2+ cations disordered in two possible orientations stabilized through Coulombic and hydrogen-bond interactions with isolated ZnCl42− anions. Intermolecular weak π-π stacking interactions are also observed between pyridine rings. The thermal analysis indicate that (3-ampH2)ZnCl4 starts to melt at 585 K, together with the beginning of its decomposition. UV–visible measurements shows that the material is transparent in a wide range of UV–visible region with a lower cut off wavelength of 261.65 nm. The wide range of transparency in the UV–visible region and the high decomposition temperature make of (3-ampH2)ZnCl4 a good candidate for NLO application. Density functional theory (DFT) calculations indicate that the first-order hyperpolarizability βtot is about 23.38 times more than that of Potassium Dihydrogen Phosphate. (3-ampH2)ZnCl4 is a potential good NLO material.