Yue Zhou, Juan Cheng, Daibing Luo, Hongmei Zeng, Ling Huang, Guohong Zou, Zhien Lin
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引用次数: 0
Abstract
Two organic-inorganic cadmium thiocyanates, namely, Cd(SCN)(l-C5H8NO2) (1) and Cd(SCN)2(l-C5H9NO2) (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 × KH2PO4 for 1 and 1.58 × KH2PO4 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.
期刊介绍：
Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.
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