An Inorganic−Organic Hybrid KBBF-Type Zinc Borate Imidazole Complex: A Promising Nonlinear-Optical Crystal

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-03-03 DOI:10.1016/j.molstruc.2025.141936

Zixiu Lu , Chen Zhang , Qile Liang , Xuming Mei , Chunhui Duan , Jiaxing Wang

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Abstract

An inorganic-organic hybrid zinc borate, Zn₂(BO₃)(C₄H₅N₂) (1), was synthesized through a straight forward solvothermal transformation process, utilizing metal-organic frameworks (MOFs) as self-sacrificial templates. As a distinguished member of the KBe₂BO₃F₂ (KBBF) family, 1 exhibits a unique and infinite layer, [Zn₂(BO₃)N₂]_∞, composed of [BO₃] and [ZnO₃N] groups. These interconnected layers of [Zn₂(BO₃)N₂]_∞ are elegantly bridged by deprotonated 2-methylimidazole ligands, forming a 3D network. Notably, it exhibits a relatively large second-harmonic-generation response of about 1.0 times that of KDP and large birefringence of 0.11@1064 nm. The optical properties are mainly derived from the synergistic effect of the co-planar arrangement of [BO₃] and the nonlinear polarization ligand 2-methylimidazole. Our strategy may provide a new way to designing high-performance NLO materials.

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一种无机-有机混合 KBBF 型咪唑硼酸锌配合物：一种前景看好的非线性光学晶体

无机-有机杂化硼酸锌，Zn2（BO₃）（C₄H₅N₂）(1)，通过直接的溶剂热转化过程合成，利用金属-有机框架（mof）作为自我牺牲模板。作为KBe₂BO₃F₂（KBBF）家族的杰出成员，1具有一个独特的无限层，[Zn₂（BO₃）N₂]∞，由[BO₃]和[ZnO₃N]基团组成。这些相互连接的[Zn₂（BO₃）N₂]∞层被去质子化的2-甲基咪唑配体优雅地桥接，形成了一个三维网络。值得注意的是，它具有相对较大的二次谐波产生响应，约为KDP的1.0倍，双折射大，达到0.11@1064 nm。光学性质主要来源于[BO3]的共面排列和非线性极化配体2-甲基咪唑的协同作用。该方法为设计高性能NLO材料提供了一条新的途径。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.