Magneto-structural, Stabilizing Interactions, Thermal, and Molecular Docking Studies of Cu(II) Complexes with Sorbic and 3-Phenylpropanoic Acids and N-donor Ligands

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-04-14 DOI:10.1016/j.molstruc.2025.142346

Abiodun A. Ajibola , Néstor Cubillán , Ludis Coba-Jiménez , Julia Kłak , Lesław Sieroń , Waldemar Maniukiewicz

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Abstract

The first structurally characterized Cu(II) complex of sorbic acid (SA), compound 1 [Cu₂(µ-SA)₄(MET)₂], along with the Cu(II) complex of 3-phenylpropanoic acid (PPA), compound 2 [Cu₂(µ-PPA)₄(METB)₂], were synthesized and characterized. These complexes, supported by metronidazole (MET) and metronidazole benzoate (METB), were analyzed using FTIR, UV-vis spectroscopy, PXRD, thermal analysis, and single-crystal X-ray diffraction. Structural studies revealed dimeric arrangements with centrosymmetric syn-syn bidentate ligand coordination. Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analyses highlighted weak dispersion interactions, including CH···O, NO₂···HC, C–H···π, and π···π stacking, as well as tetrel-type stabilization. Molecular docking studies revealed that compound 2 exhibited the most favorable binding energy with Candida albicans receptors (4YDE and 3DRA), involving key interaction residues commonly found in active ligands. The magnetic properties of compounds 1 and 2 were thoroughly investigated, modeled, and analysed, yielding exchange coupling constants (J = –320 cm⁻¹ for 1 and –330 cm⁻¹ for 2), demonstrating strong antiferromagnetic interactions within the dicopper(II) tetrakis(µ-carboxylato)-bridged blocks.

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山梨酸和 3-苯基丙酸与 N-供体配合物的 Cu(II) 复合物的磁结构、稳定相互作用、热和分子对接研究

研究人员合成并表征了首个具有结构特征的山梨酸（SA）铜（II）配合物化合物 1 [Cu₂(μ-SA)₄(MET)₂]，以及 3-苯基丙酸（PPA）铜（II）配合物化合物 2 [Cu₂(μ-PPA)₄(METB)₂]。这些复合物得到了甲硝唑（MET）和甲硝唑苯甲酸盐（METB）的支持，并使用傅里叶变换红外光谱、紫外-可见光谱、PXRD、热分析和单晶 X 射线衍射进行了分析。结构研究揭示了具有中心对称同步双齿配体配位的二聚体排列。分子中原子量子理论（QTAIM）和天然键轨道（NBO）分析突显了微弱的弥散相互作用，包括 CH--O、NO₂--HC、C-H--π 和 π--π 堆积以及四联型稳定。分子对接研究显示，化合物 2 显示出与白色念珠菌受体（4YDE 和 3DRA ）最有利的结合能，其中涉及活性配体中常见的关键相互作用残基。对化合物 1 和 2 的磁性进行了深入研究、建模和分析，得出了交换耦合常数（1 的 J = -320 cm-¹，2 的 J = -330 cm-¹），表明二铜(II)四(µ-羧基)杂化嵌段内存在很强的反铁磁相互作用。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.