Udaya Kumar A. H, Mahesha, Pampa K. J, Nanishankar V. Harohally, Chethan Krishnamurthy, Keshavayya Jathi, Akil Ahmad, Mohammed B. Alshammari and Neratur Krishnappagowda Lokanath*,
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引用次数: 0
摘要
通过傅立叶变换红外光谱、紫外-可见光谱和光致发光光谱对氟化席夫碱配体及其铜配合物进行了合成和表征。单晶 X 射线衍射分析揭示了一种双核铜络合物,它是由三叉席夫碱配体 Cu(LS) 与铜离子螯合而成的双桥醋酸阴离子。三方性指数 τ5 为 0.080,表明金属的配位几何为扭曲的正方金字塔形。SL 配体和配合物表现出分子内和分子间的相互作用,从而形成了独特的超分子结构。实验和理论方法广泛研究了游离卤化希夫碱配体与金属配位后的结构变化。利用 Hirshfeld 表面和分子中原子的量子理论分析了分子内和分子间的相互作用,并通过富集比突出了在分子堆积形成过程中最有利的相互作用。利用密度泛函理论研究了 HOMO - LUMO 能隙、化学反应活性和电子密度拓扑等化学和物理特性。此外,还利用希夫碱配体化合物研究了潜指纹分析。
Structural Investigation of Schiff Base Ligand and Dinuclear Copper Complex: Synthesis, Crystal Structure, Computational, and Latent Fingerprint Analysis
The structural studies of the fluorinated Schiff base ligand and its copper complex were synthesized and characterized by Fourier transform infrared, UV-visible, and photoluminescence spectroscopy. Single-crystal X-ray diffraction analysis unveils a dinuclear copper complex arising from double bridging acetate anions to copper ions that are chelated by the tridentate Schiff base ligand Cu(LS). The trigonality index τ5 of 0.080 indicates a distorted square pyramidal coordination geometry for the metal. The SL ligand and complex exhibit intra- and intermolecular interactions, leading to unique supramolecular architectures. The structural changes between the free halogenated Schiff base ligand and upon coordination with the metal were extensively studied by experimental and theoretical approaches. The intra- and intermolecular interactions have been analyzed by Hirshfeld surface and quantum theory of atoms in molecules analysis, and the enrichment ratio highlights the most favored interactions in the formation of molecular packing. The chemical and physical properties, such as the HOMO – LUMO energy gap, chemical reactivity, and electron density topology, are studied using density functional theory studies. In addition, the Schiff base ligand compound is used to study the latent fingerprint analysis.
ACS OmegaChemical Engineering-General Chemical Engineering
CiteScore
6.60
自引率
4.90%
发文量
3945
审稿时长
2.4 months
期刊介绍:
ACS Omega is an open-access global publication for scientific articles that describe new findings in chemistry and interfacing areas of science, without any perceived evaluation of immediate impact.