A novel Cd(II) compound of flucytosine: synthesis, structure, and optical properties

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-11-03 DOI:10.1007/s11243-023-00562-7

Hela Ferjani, N. S. Almotlaq, Mohammed Fettouhi, Murendeni P. Ravele, Damian C. Onwudiwe

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引用次数: 0

Abstract

Background

The study and development of fluorouracil metal complexes are important in the development of new synthetic methods and materials with applications in pharmaceuticals, agrochemicals, and materials science.

Mothodology

A new Cd(II) compound, (H-5FC) [(H-5FC) Cd Cl ] (1), (where H-5FC is HFlucytosine), was successfully synthesized and crystallized by slow evaporation at room temperature. The compound was characterized by single-crystal X-ray diffraction technique and UV–Visible spectroscopy.

Results

The structure shows that the compound constitutes of an independent protonated (H-5FC)⁺ cation and two protonated flucytosine molecules that coordinate to the Cd(II) ion via an oxygen atom to form a trinuclear [(H-5FC)₂Cd₃Cl₁₀]²⁻ anionic moieties. The independent protonated (H-5FC)⁺ bridges the [(H-5FC)₂Cd₃Cl₁₀]²⁻ anions via N/C–H···Cl/O hydrogen bonds. Supramolecular structure analysis of (1) with the aid of Hirshfeld calculations showed the importance of the H···Cl, O···H, C···Cl, and F···Cl interactions. Their percentages were calculated to be 42.2, 10.3, 6.6, and 8.7%, respectively. The band gap energy of the compound, deduced from the Tauc plot of the absorption spectrum, indicated a wide energy gap of 3.65 eV.

Abstract Image

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一种新型氟胞嘧啶镉（II）化合物：合成、结构和光学特性

背景研究和开发氟尿嘧啶金属配合物对开发新的合成方法和材料具有重要意义，其在制药、农用化学品和材料科学领域均有应用。成功合成了一种新的镉(II)化合物 (H-5FC) [(H-5FC) Cd Cl ] (1)（其中 H-5FC 为 HFlucytosine），并在室温下通过缓慢蒸发结晶。结果表明，该化合物由一个独立的质子化 (H-5FC)+ 阳离子和两个质子化的氟胞嘧啶分子组成，这两个分子通过一个氧原子与 Cd(II) 离子配位，形成三核 [(H-5FC)2Cd3Cl10]2-阴离子分子。独立质子化的 (H-5FC)+ 通过 N/C-H-Cl/O 氢键桥接[(H-5FC)2Cd3Cl10]2-阴离子。借助 Hirshfeld 计算对 (1) 进行的超分子结构分析表明，H--Cl、O--H、C--Cl 和 F-Cl 相互作用非常重要。根据计算，它们所占的比例分别为 42.2%、10.3%、6.6% 和 8.7%。根据吸收光谱的陶克曲线图推断出的化合物带隙能显示出 3.65 eV 的宽能隙。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.