Two <scp>l</scp>-Proline Cadmium Thiocyanates with Moderate Second-Harmonic-Generation Responses and Large Birefringences

Abstract

Two organic–inorganic cadmium thiocyanates, namely, Cd(SCN)( l -C 5 H 8 NO 2 ) ( 1 ) and Cd(SCN) 2 ( l -C 5 H 9 NO 2 ) ( 2 ), have been synthesized using l -proline as the bridging ligand. The two compounds have double-chain-like and layered structures, respectively. They feature moderate second-harmonic-generation responses (0.33 × KH 2 PO 4 for 1 and 1.58 × KH 2 PO 4 for 2 ), wide band gaps (4.68 eV for 1 and 4.59 eV for 2 ), and large birefringences (0.210 at 546 nm for 1 and 0.295 at 546 nm for 2 ). The structure–property relationship was explicated by first-principle calculations based on density functional theory.

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