Crystal structures, hirshfeld surface analysis, DFT and antibacterial studies of La(III) and Nd(III) complexes based on pyrazolone

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2025-04-25 DOI:10.1016/j.poly.2025.117563

Xiumei Zhang , Yidi Xia , Yunan Zhang , Fenghua Liu , Yixiu Zhang

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Abstract

Bacterial infections is a major public health issue worldwide. It is particularly important to find effective ways to reduce bacterial infections. Herein, 4-benzoyl-3-methyl-1-phenyl-5-pyrazolone (HPMBP) was synthesized via the Friedel-Crafts reaction and analyzed by ¹H NMR, infrared (IR), and electrospray ionization time-of-flight mass spectrum (ESI-TOF-MS). The formation of new La(III) and Nd(III) coordination complexes, namely La(HPMBP)₄·TEA and Nd(HPMBP)₃·2H₂O, performed in CH₃OH (HPMBP: M = 4:1), and their structures were determined by single crystal diffraction (SCXRD). Importantly, the complexes exhibit more vigorous antibacterial activity than HPMBP, LaCl₃, and NdCl₃. Both metal complexes exhibit more potent antibacterial activity against Escherichia coli than against Staphylococcus aureus. The research results indicate that lanthanide metal complexes have good antibacterial activity.

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吡唑酮类La（III）和Nd（III）配合物的晶体结构、hirshfeld表面分析、DFT及抗菌研究

细菌感染是世界范围内的一个主要公共卫生问题。找到减少细菌感染的有效方法尤为重要。本文通过Friedel-Crafts反应合成了4-苯甲酰-3-甲基-1-苯基-5-吡唑酮（HPMBP），并通过1H NMR、IR和电喷雾电离飞行时间质谱（ESI-TOF-MS）对其进行了分析。在CH3OH （HPMBP: M = 4:1）中形成新的La（III）和Nd（III）配位配合物La(HPMBP)4·TEA和Nd(HPMBP)3·2H2O，并通过单晶衍射（SCXRD）对其结构进行了表征。重要的是，这些配合物比HPMBP、LaCl3和NdCl3表现出更强的抗菌活性。这两种金属配合物对大肠杆菌的抑菌活性比对金黄色葡萄球菌的抑菌活性更强。研究结果表明，镧系金属配合物具有良好的抗菌活性。

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.