Second-harmonic generation in two hybrid organic–inorganic metal chlorides based on l-thioproline ligand

Abstract

Single crystals of (L-C₄H₈NO₂S)CuCl₂ (1) and (L-C₄H₇NO₂S)₂ZnCl₂ (2), were obtained using L-thioproline molecules as terminal ligands. The two hybrid metal chlorides exhibit different low-dimensional structures and good second-harmonic generation (SHG) efficiencies of 0.2 and 1.6 times that of KH₂PO₄, respectively. Density functional theory calculations were performed to unravel the origin of the relatively stronger SHG response of compound 2.