两种具有适度二次谐波生成响应和较大双折射的 l-脯氨酸镉硫氰酸盐。

IF 4.3 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2024-11-27 DOI:10.1021/acs.inorgchem.4c04554

Yue Zhou, Juan Cheng, Daibing Luo, Hongmei Zeng, Ling Huang, Guohong Zou, Zhien Lin

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引用次数: 0

摘要

以 l-脯氨酸为桥配体，合成了两种有机-无机硫氰酸镉，即 Cd(SCN)(l-C5H8NO2) (1) 和 Cd(SCN)2(l-C5H9NO2) (2)。这两种化合物分别具有双链状结构和层状结构。它们具有中等的二次谐波生成反应（1 为 0.33 × KH2PO4，2 为 1.58 × KH2PO4）、宽带隙（1 为 4.68 eV，2 为 4.59 eV）和大双折射（1 在 546 纳米波长处为 0.210，2 在 546 纳米波长处为 0.295）。基于密度泛函理论的第一原理计算解释了结构与性能之间的关系。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Two l-Proline Cadmium Thiocyanates with Moderate Second-Harmonic-Generation Responses and Large Birefringences.

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.

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

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.