Synthesis, characterization, and crystal features of a mixed ligand binuclear Zinc(II) acyl pyrazolone complex: DFT, Hirshfeld surface analysis and anti-malarial activity evaluation

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Inorganica Chimica Acta Pub Date : 2024-08-13 DOI:10.1016/j.ica.2024.122316

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Abstract

A novel binuclear [Zn₂(L₂C)₂(HQ)₂] complex with mixed ligands was synthesized using pyrazolone-based derivative (L₂C) (1-(3-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)(4-nitrophenyl)methanone) as the primary ligand and 8-hydroxyquinoline (8-HQ) as the secondary ligand. Single crystal analysis revealed that each zinc(II) atom is penta-coordinated, involving four O-atoms from two pyrazolone ligands and two N-atoms from the 8-hydroxyquinoline. Two hydroxyl O-atoms from the 8-hydroxyquinoline also bridge the zinc atoms, leading to a distorted square pyramidal geometry. The structure of the complex was further characterized using ¹H NMR, FT-IR, UV–vis, TGA, and elemental analysis. The compounds’ electronic behaviour, stable geometry, MEP surfaces, and FMO analysis were studied using density functional theory (DFT) at the B3LYP level with the LanL2DZ basis set. These theoretical results were compared with the experimental structural data of the [Zn₂(L₂C)₂(HQ)₂] complex. The complex was tested for its ability to inhibit Plasmodium falciparum in vitro.

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混合配体双核酰基吡唑酮锌(II)配合物的合成、表征和晶体特征：DFT、Hirshfeld 表面分析和抗疟疾活性评估

以吡唑酮基衍生物 (L2C) (1-(3-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)(4-nitrophenyl)methanone) 为主配体，8-羟基喹啉 (8-HQ) 为次配体，合成了一种具有混合配体的新型双核 [Zn2(L2C)2(HQ)2] 复合物。单晶分析表明，每个锌（II）原子都是五配位的，其中四个 O 原子来自两个吡唑酮配体，两个 N 原子来自 8-羟基喹啉。来自 8-羟基喹啉的两个羟基 O 原子也连接了锌原子，从而形成了一个扭曲的正方金字塔几何结构。利用 1H NMR、FT-IR、UV-vis、TGA 和元素分析进一步确定了该复合物的结构。利用密度泛函理论（DFT）和 LanL2DZ 基集，在 B3LYP 水平上对化合物的电子行为、稳定几何形状、MEP 表面和 FMO 分析进行了研究。这些理论结果与 [Zn2(L2C)2(HQ)2] 复合物的实验结构数据进行了比较。测试了该复合物对恶性疟原虫的体外抑制能力。

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来源期刊

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.