Synthesis, Structural, and Quantum Chemical Analysis of Neutral and Cationic Ruthenium(II) Complexes with Nicotinate-Polyethylene Glycol Ester Ligands

IF 3.1 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganics Pub Date : 2023-11-27 DOI:10.3390/inorganics11120460

D. Dimić, Thomas Eichhorn, D. Milenkovic, Goran N. Kaluđerović

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引用次数: 0

Abstract

Ruthenium(II/III)-based compounds have gained significant interest due to the biocompatibility of ruthenium, its similarity to iron, and the possibility for structural diversification through the choice of ligands. In this contribution, two novel ligands, (2-(2-methoxyethoxy)ethyl nicotinate hydrochloride) and (2-[2-(2-methoxyethoxy)ethoxy]ethyl nicotinate hydrochloride) (pyCOO(CH2CH2O)nCH3: L2, n = 2; L3, n = 3), were synthesized and characterized via ESI-HRMS, as well as IR and NMR spectroscopies. Their structures were optimized at the B3LYP/6-311++G(d,p) level of theory, and NMR chemical shifts were predicted, along with the most important intramolecular interactions. Additionally, two neutral complexes of the general formula [RuCl2(η6-p-cym) (L-κN)] (L = L2: 2; L3: 3) and two cationic complexes of the general formula [RuCl(η6-p-cym)(L-κN)2][PF6] (L = L1: 4; L2: 5) were obtained and characterized. The optimization of the structures was performed at the B3LYP/6-31+G(d,p)(H,C,N,O,Cl)/LanL2DZ(Ru) level of theory. Structural features were described, and intramolecular stabilization interactions were outlined.

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烟酸-聚乙二醇酯配体的中性和阳离子钌（II）配合物的合成、结构和量子化学分析

由于钌的生物相容性、与铁的相似性以及通过选择配体实现结构多样化的可能性，以钌（II/III）为基础的化合物获得了极大的关注。在本论文中，两种新型配体（2-(2-甲氧基乙氧基)乙基烟酸酯盐酸盐）和（2-[2-(2-甲氧基乙氧基)乙氧基]乙基烟酸酯盐酸盐）（pyCOO(CH2CH2O)nCH3：L2, n = 2; L3, n = 3）的合成，并通过 ESI-HRMS 以及 IR 和 NMR 光谱对其进行了表征。在 B3LYP/6-311++G(d,p) 理论水平上对它们的结构进行了优化，并预测了核磁共振化学位移以及最重要的分子内相互作用。此外，还获得并表征了通式为 [RuCl2(η6-p-cym) (L-κN)] (L = L2: 2; L3: 3) 的两种中性配合物和通式为 [RuCl(η6-p-cym)(L-κN)2][PF6] (L = L1: 4; L2: 5) 的两种阳离子配合物。在 B3LYP/6-31+G(d,p)(H,C,N,O,Cl)/LanL2DZ(Ru) 理论水平上对结构进行了优化。对结构特征进行了描述，并概述了分子内的稳定相互作用。

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来源期刊

Inorganics Chemistry-Inorganic Chemistry

CiteScore

2.80

自引率

10.30%

发文量

193

审稿时长

6 weeks

期刊介绍： Inorganics is an open access journal that covers all aspects of inorganic chemistry research. Topics include but are not limited to: synthesis and characterization of inorganic compounds, complexes and materials structure and bonding in inorganic molecular and solid state compounds spectroscopic, magnetic, physical and chemical properties of inorganic compounds chemical reactivity, physical properties and applications of inorganic compounds and materials mechanisms of inorganic reactions organometallic compounds inorganic cluster chemistry heterogenous and homogeneous catalytic reactions promoted by inorganic compounds thermodynamics and kinetics of significant new and known inorganic compounds supramolecular systems and coordination polymers bio-inorganic chemistry and applications of inorganic compounds in biological systems and medicine environmental and sustainable energy applications of inorganic compounds and materials MD