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
{"title":"Synthesis, characterization, and crystal features of a mixed ligand binuclear Zinc(II) acyl pyrazolone complex: DFT, Hirshfeld surface analysis and anti-malarial activity evaluation","authors":"","doi":"10.1016/j.ica.2024.122316","DOIUrl":null,"url":null,"abstract":"<div><p>A novel binuclear [Zn<sub>2</sub>(L<sub>2</sub>C)<sub>2</sub>(HQ)<sub>2</sub>] complex with mixed ligands was synthesized using pyrazolone-based derivative (L<sub>2</sub>C) (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 <em>N</em>-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 <sup>1</sup>H 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 [Zn<sub>2</sub>(L<sub>2</sub>C)<sub>2</sub>(HQ)<sub>2</sub>] complex. The complex was tested for its ability to inhibit <em>Plasmodium falciparum in vitro</em>.</p></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganica Chimica Acta","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0020169324004079","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0

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.

Abstract Image

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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信