Second-Harmonic Generation in Organic–Inorganic Hybrid Cadmium Thiocyanates Containing Terminal Amino Acids

Abstract

Using chiral amino acids as terminal ligands, colorless crystals of Cd 3 (SCN) 6 ( l -C 5 H 9 NO 3 ) 2 (H 2 O) 2 ·0.5CH 3 OH ( 1 ) and Cd(SCN) 2 ( l -C 6 H 14 N 4 O 2 ) 2 ( 2 ) were obtained by a solvent evaporation method. Compound 1 has a layered structure with a moderate second harmonic generation (SHG) efficiency (0.2 × KH 2 PO 4 ) and a large birefringence (0.301 at 546 nm). Compound 2 features a molecular structure with a strong SHG efficiency (2.67 × KH 2 PO 4 ) and a wide band gap (4.84 eV). Theoretical calculations were performed to elucidate the origin of the large SHG response of compound 2 .

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