Exploring the influence of emissive centers in mono and dinuclear europium(III) complexes for advance lighting applications: Synthesis, characterization and computational modelling

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-11-24 DOI:10.1016/j.molstruc.2024.140841

Vandana Aggarwal , Devender Singh , Shri Bhagwan , Raman Kumar Saini , Komal Jakhar , Rajender Singh Malik , Parvin Kumar , Jayant Sindhu

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Abstract

The combination of 4,4,4-trifluoro-1-phenyl-1,3-butanedione (TFPB) and pyrazine (pyz) with Eu³⁺ ions results in the formation of two distinct types of complexes, characterized by general formulae [Eu(TFPB)₃(L)₂] (here, L is either H₂O or pyrazine) and [(Eu(TFPB)₃)₂pyz]. The impact of surrounding environment on the photophysical properties of synthesized complexes was thoroughly examined. Photoluminescence (PL) analysis revealed the dominance of electric dipole (ED) transition (⁵D₀→⁷F₂) in these complexes. Theoretical calculations via Judd-Ofelt analysis were also performed. These complexes exhibit visible luminescence in both solid and solvated forms. Notably, the luminescence intensity of prepared dinuclear complex is found to be manifolds greater than its mononuclear analogues, affirming the contribution of both metal centers towards emission intensity. Furthermore, the absence of ligand centered emission in prepared complexes suggests the effective energy transfer from coordinated moieties to metal center. CIE color coordinates of prepared Eu(III) complexes, in both solid and solution media, exhibited intense red emission. DFT calculations were conducted to elucidate the distribution of electronic density in synthesized complexes. Additionally, a comprehensive analysis of these complexes, including IR, UV, NMR, thermogravimetry and cyclic voltammetry was conducted.

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探索单核和双核铕（III）配合物中发射中心对先进照明应用的影响：合成、表征和计算模型

4,4,4-三氟-1-苯基-1,3-丁二酮（TFPB）和吡嗪（pyz）与Eu3+离子结合形成两种不同类型的配合物，其特征为通式[Eu(TFPB)3(L)2]（这里，L为H2O或吡嗪）和[(Eu(TFPB)3)2pyz]。研究了周围环境对合成配合物光物理性质的影响。光致发光（PL）分析表明，这些配合物以电偶极子（ED）跃迁（5D0→7F2）为主。通过Judd-Ofelt分析进行理论计算。这些配合物在固体和溶剂化形式下都表现出可见的发光。值得注意的是，制备的双核配合物的发光强度比其单核类似物的发光强度大，证实了两个金属中心对发射强度的贡献。此外，所制备的配合物中没有配体中心发射，表明能量从配位部分有效地转移到金属中心。制备的Eu（III）配合物在固体和溶液介质中的CIE色坐标均表现出强烈的红色发射。通过DFT计算来阐明合成配合物中电子密度的分布。此外，对这些配合物进行了红外、紫外、核磁共振、热重和循环伏安等综合分析。

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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.