Evaluation of Co(II) Schiff base complexes: Catalysis, theoretical and biomolecular interaction studies

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-09-03 DOI:10.1016/j.molstruc.2024.139842

引用次数: 0

Abstract

Two Schiff base ligands, namely H₂L¹ [3-(2‑hydroxy-phenylimino)-1,3-dihydro-indole-2-one] and H₂L² [3-(2-mercapto-phenylimino)-1,3-dihydro-indole-2–1], were successfully synthesized. Furthermore, the ligands were subsequently complexed with [CoCl₂(PPh₃)₃] to form CoL¹ and CoL²_, respectively. The synthesized metal complexes were investigated using FTIR, UV–Visible, and NMR spectroscopic techniques. Catalytic efficiency was evaluated for the oxidation of alcohol and C₆H₅-H₅C₆Coupling reactions. DFT study verified the structural parameters of the prepared Co²⁺ complexes were made reliable. The interaction of Co²⁺ Schiff base complexes with BSA and DNA were studied using an in-silico docking approach.

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评估 Co(II) 希夫碱配合物：催化、理论和生物分子相互作用研究

成功合成了两种希夫碱配体，即 H2L1 [3-(2-羟基苯基亚氨基)-1,3-二氢-吲哚-2-酮] 和 H2L2 [3-(2-巯基苯基亚氨基)-1,3-二氢-吲哚-2-1]。此外，这些配体随后分别与[CoCl2(PPh3)3]络合形成 CoL1 和 CoL2。利用傅立叶变换红外光谱、紫外可见光谱和核磁共振光谱技术对合成的金属配合物进行了研究。评估了醇氧化反应和 C6H5-H5C6 偶联反应的催化效率。DFT 研究验证了所制备 Co2+ 复合物的结构参数是可靠的。利用室内对接方法研究了 Co2+ 希夫碱配合物与 BSA 和 DNA 的相互作用。

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

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.

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