Synthesis, crystal Structure, theoretical calculation and luminescence properties of Cu(Ⅱ), Co(Ⅱ), Ni(Ⅱ) and Zn(Ⅱ) quinolinyl benzimidazole complexes with multiple coordination number induced by proton

IF 2.7 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Inorganica Chimica Acta Pub Date : 2024-08-10 DOI:10.1016/j.ica.2024.122315
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Abstract

The innovative ligand H2L, featuring a benzimidazole structure substituted with 8-hydroxyquinoline and equipped with N,O donor sites, underwent successful synthesis and meticulous characterization. Notably, this ligand was exclusively synthesized through catalysis under protonated conditions, accompanied by an in-depth exploration of the catalytic mechanism. Employing single-crystal X-ray diffraction, we acquired and authenticated four distinct asymmetric double-decker sandwich mononuclear transition metal complexes: [Cu(HL)2]·2H2O, [Co(HL)2]·CH3OH, [Ni(HL)2] and [Zn(HL)2]·CH2Cl2. Among these, complex 1 revealed an intriguing five-coordinate Cu(II) center adopting a distorted square pyramidal geometry, whereas the central metal ions in complexes 24 exhibited a six-coordinate configuration, characterized by a distorted octahedral geometry. Noteworthy is the observation that the dihedral angles within the crystal structures of complexes 24 approached approximately 90° to a significant extent. To delve deeper into the electronic properties and transitions, meticulous DFT and TD-DFT calculations were performed on both the ligand H2L and complexes 14. Furthermore, a comprehensive investigation into the luminescence properties of both H2L and its complexes was conducted, revealing a pronounced luminescence quenching effect in the complexes compared to the ligand. Through thorough analysis utilizing Hirshfeld surface examination and IRI analysis, various weak intermolecular interactions within the system were elucidated.

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质子诱导的多配位数 Cu(Ⅱ)、Co(Ⅱ)、Ni(Ⅱ)和 Zn(Ⅱ)喹啉基苯并咪唑配合物的合成、晶体结构、理论计算和发光特性
创新配体 H2L 具有被 8-羟基喹啉取代的苯并咪唑结构,并配备有 N、O 供体位点。值得注意的是,这种配体完全是在质子化条件下通过催化合成的,同时还对催化机理进行了深入探讨。通过单晶 X 射线衍射,我们获得并鉴定了四个不同的不对称双层夹心单核过渡金属配合物:[Cu(HL)2]-2H2O、[Co(HL)2]-CH3OH、[Ni(HL)2]和[Zn(HL)2]-CH2Cl2。其中,络合物 1 揭示了一个有趣的五配位 Cu(II) 中心,其几何形状为扭曲的正方金字塔形,而络合物 2-4 中的中心金属离子则呈现出六配位构型,其特征为扭曲的八面体几何形状。值得注意的是,在复合物 2-4 的晶体结构中,二面角在很大程度上接近 90°。为了深入研究其电子特性和转变,我们对配体 H2L 和复合物 1-4 进行了细致的 DFT 和 TD-DFT 计算。此外,还对 H2L 及其配合物的发光特性进行了全面研究,发现与配体相比,配合物具有明显的发光淬灭效应。通过利用 Hirshfeld 表面检查和 IRI 分析进行深入分析,阐明了体系内各种微弱的分子间相互作用。
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来源期刊
Inorganica Chimica Acta
Inorganica Chimica Acta 化学-无机化学与核化学
CiteScore
6.00
自引率
3.60%
发文量
440
审稿时长
35 days
期刊介绍: Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews. Topics covered include: • chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies; • synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs); • reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models; • applications of inorganic compounds, metallodrugs and molecule-based materials. Papers composed primarily of structural reports will typically not be considered for publication.
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