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Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Applied Chemistry".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 9577

Special Issue Editor

Dr. Barbara Morzyk-Ociepa

E-Mail Website
Guest Editor
Institute of Chemistry, Faculty of Science and Technology, Jan Dlugosz University, Armii Krajowej 13/15, 42-200 Czestochowa, Poland
Interests: coordination chemistry; structural chemistry; spectroscopy, in particular vibrational spectroscopy; computational chemistry; heterocycles as ligands
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The dynamic scientific field of N,O-donor ligands and their coordination polymers is characterized by its extensive potential for innovation and practical application.

This Special Issue is devoted to showcasing pioneering research and insightful reviews within the domain of “Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers”. We aim to facilitate collaboration and knowledge exchange among researchers and practitioners in this field, ultimately advancing scientific progress and technological innovation.

We welcome contributions delving into various facets of N,O-donor ligands, including their synthesis methodologies, structural elucidation techniques, and exploration of their diverse applications. Additionally, we encourage studies elucidating the coordination chemistry of these ligands within coordination polymers, as well as theoretical investigations employing DFT calculations.

By bringing together a diverse range of perspectives and insights, we aspire to cultivate a comprehensive understanding of N,O-donor ligands and their coordination polymers, thus paving the way for advancements in materials science, catalysis, and beyond.

Dr. Barbara Morzyk-Ociepa
Guest Editor

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Keywords

  • N,O-donor ligands
  • coordination chemistry
  • structural chemistry
  • coordination polymers
  • DFT calculations

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Published Papers (8 papers)

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Research

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20 pages, 5573 KiB  
Article
New Gold(I) Complexes as Potential Precursors for Gas-Assisted Methods: Structure, Volatility, Thermal Stability, and Electron Sensitivity
by Aleksandra Butrymowicz-Kubiak, Tadeusz M. Muzioł, Piotr Madajski and Iwona B. Szymańska
Molecules 2025, 30(1), 146; https://doi.org/10.3390/molecules30010146 - 2 Jan 2025
Viewed by 668
Abstract
We report the synthesis and characterization of new, user-friendly gold(I) [Au4(μ-(NH)2CC2F5)4]n coordination polymer and [Au2Cl2(NH2(NH=)CC2F5)2]n complex. These compounds were [...] Read more.
We report the synthesis and characterization of new, user-friendly gold(I) [Au4(μ-(NH)2CC2F5)4]n coordination polymer and [Au2Cl2(NH2(NH=)CC2F5)2]n complex. These compounds were investigated for potential application as precursors in chemical vapor deposition (CVD) and focused electron/ion beam-induced deposition (FEBID/FIBID), which are additive methods to produce nanomaterials. Single-crystal X-ray diffraction, elemental analysis, and infrared spectroscopy were used to determine the complexes’ composition and structure. We studied their thermal stability and volatility using thermal analysis and variable-temperature infrared spectroscopy (VT IR) and by conducting sublimation experiments. The gold(I) amidinate [Au2(μ-(NH)2CC2F5)2]n sublimates at 413 K under 10−2 mbar pressure. The electron-induced decomposition of the complexes’ molecules in the gas phase and of their thin layers on silicon substrates was analyzed using electron impact mass spectrometry (EI MS) and microscopy studies (SEM/EDX), respectively, to provide insights for FEBID and FIBID precursor design. The [Au2Cl2(NH2(NH=)CC2F5)2]n hydrogen chloride molecules evolved during heating, with the formation of gold(I) amidinate. The obtained results revealed that the new gold(I) amidinate may be a promising source of metal for nanomaterial fabrication by gas-assisted methods. Full article
(This article belongs to the Special Issue Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers)
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21 pages, 10383 KiB  
Article
Synthesis, Physicochemical Properties, and Ion Recognition Ability of Azulene-Based Bis-(Thio)Semicarbazone
by Anamaria Hanganu, Catalin Maxim, Andreea Dogaru, Adrian E. Ion, Coralia Bleotu, Augustin M. Madalan, Daniela Bala and Simona Nica
Molecules 2025, 30(1), 83; https://doi.org/10.3390/molecules30010083 - 29 Dec 2024
Viewed by 940
Abstract
Azulene-1,3-bis(semicarbazone), 1, and azulene-1,3-bis(thiosemicarbazone), 2, were synthesized by the acid-catalyzed condensation reactions of semicarbazide and thiosemicarbazide, respectively, with azulene-1,3-dicarboxaldehyde in stoichiometric amounts. Compounds 1 and 2 were identified by high-resolution mass spectrometry and characterized by IR, 1H-NMR, 13C-NMR, and [...] Read more.
Azulene-1,3-bis(semicarbazone), 1, and azulene-1,3-bis(thiosemicarbazone), 2, were synthesized by the acid-catalyzed condensation reactions of semicarbazide and thiosemicarbazide, respectively, with azulene-1,3-dicarboxaldehyde in stoichiometric amounts. Compounds 1 and 2 were identified by high-resolution mass spectrometry and characterized by IR, 1H-NMR, 13C-NMR, and UV-vis spectroscopic techniques. Crystal structure determination of azulene-1,3-bis(thiosemicarbazone) shows that the thiosemicarbazone units exhibit a syn-closed conformation, with both arms oriented in the same direction and adopting an E configuration with respect to the imine linkages. Both hydrazones are redox active and showed fluorescence emission at 450 nm upon excitation at 350 nm. The bis-semicarbazone showed no affinity for anions nor for mercury(II) metal cation. Instead, the bis-thiosemicarbazone showed a lower affinity for chloride anions, but enhanced affinity for binding/poisoning Hg2+ ions. Both compounds were tested against osteosarcoma MG63 cell lines, exhibiting low antiproliferative activity with comparable IC50 values of 473.08 μM and 472.40 μM for compounds 1 and 2, respectively. Despite this limited antiproliferative effect, further analysis using propidium iodide staining revealed a concentration-dependent decrease in cell viability, with high concentrations inducing a marked reduction in cell number, accompanied by morphological changes characteristic of apoptosis and necrosis. Full article
(This article belongs to the Special Issue Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers)
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16 pages, 1856 KiB  
Article
Vibrational and DFT Studies and Anticancer Activity of Novel Pd(II) and Pt(II) Complexes with Chloro Derivatives of 7-Azaindole-3-Carbaldehyde
by Ksenia Szmigiel-Bakalarz, Dagmara Kłopotowska, Joanna Wietrzyk, Magdalena Malik and Barbara Morzyk-Ociepa
Molecules 2024, 29(24), 5909; https://doi.org/10.3390/molecules29245909 - 14 Dec 2024
Cited by 1 | Viewed by 959
Abstract
This study investigates the structural, vibrational, and biological properties of novel palladium(II) and platinum(II) complexes with 5-chloro-7-azaindole-3-carbaldehyde (5ClL) and 4-chloro-7-azaindole-3-carbaldehyde (4ClL) ligands. Infrared and Raman spectroscopy, combined with DFT (ωB97X-D) calculations, provided valuable information about metal–ligand interactions, the cis or trans conformation of [...] Read more.
This study investigates the structural, vibrational, and biological properties of novel palladium(II) and platinum(II) complexes with 5-chloro-7-azaindole-3-carbaldehyde (5ClL) and 4-chloro-7-azaindole-3-carbaldehyde (4ClL) ligands. Infrared and Raman spectroscopy, combined with DFT (ωB97X-D) calculations, provided valuable information about metal–ligand interactions, the cis or trans conformation of the aldehyde group in the ligands, and the presence of trans isomers in the metal complexes obtained in the solid state. In vitro tests were used to evaluate the antiproliferative activity of the novel complexes against several cancer cell lines, including ovarian cancer (A2780), cisplatin-resistant ovarian cancer (A2780cis), colon cancer (HT-29), and triple-negative breast cancer (MDA-MB-231), as well as normal mouse fibroblasts (BALB/3T3). The platinum complex, trans-[PtCl2(5ClL)2], exhibited superior activity against A2780cis (IC50 = 4.96 ± 0.49 µM) and MDA-MB-231 (IC50 = 4.83 ± 0.38 µM) compared to cisplatin, while the palladium complexes (trans-[PdCl2(4ClL)2] and trans-[PdCl2(5ClL)2]) demonstrated enhanced selectivity with reduced toxicity to normal fibroblasts (IC50 = 11.29 ± 6.65 µM and 14.98 ± 5.59 µM, respectively). Full article
(This article belongs to the Special Issue Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers)
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14 pages, 3163 KiB  
Article
N-Oxide Coordination to Mn(III) Chloride
by Ananya Saju, Matthew R. Crawley, Samantha N. MacMillan, Pierre Le Magueres, Mark Del Campo and David C. Lacy
Molecules 2024, 29(19), 4670; https://doi.org/10.3390/molecules29194670 - 1 Oct 2024
Cited by 1 | Viewed by 1338
Abstract
We report on the synthesis and characterization of Mn(III) chloride (MnIIICl3) complexes coordinated with N-oxide ylide ligands, namely trimethyl-N-oxide (Me3NO) and pyridine-N-oxide (PyNO). The compounds are reactive and, while isolable in the [...] Read more.
We report on the synthesis and characterization of Mn(III) chloride (MnIIICl3) complexes coordinated with N-oxide ylide ligands, namely trimethyl-N-oxide (Me3NO) and pyridine-N-oxide (PyNO). The compounds are reactive and, while isolable in the solid-state at room temperature, readily decompose into Mn(II). For example, “[MnIIICl3(ONMe3)n]” decomposes into the 2D polymeric network compound complex salt [MnII(µ-Cl)3MnII(µ-ONMe3)]n[MnII(µ-Cl)3]n·(Me3NO·HCl)3n (4). The reaction of MnIIICl3 with PyNO forms varied Mn(III) compounds with PyNO coordination and these react with hexamethylbenzene (HMB) to form the chlorinated organic product 1-cloromethyl-2,3,4,5,6-pentamethylbenzene (8). In contrast to N-oxide coordination to Mn(III), the reaction between [MnIIICl3(OPPh3)2] and 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) resulted in electron transfer-forming d5 manganate of the [TEMPO] cation instead of TEMPO–Mn(III) adducts. The reactivity affected by N-oxide coordination is discussed through comparisons with other L–MnIIICl3 complexes within the context of reduction potential. Full article
(This article belongs to the Special Issue Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers)
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16 pages, 5685 KiB  
Article
A Dy(III) Coordination Polymer Material as a Dual-Functional Fluorescent Sensor for the Selective Detection of Inorganic Pollutants
by Ying Wang, Baigang An, Si Li, Lijiang Chen, Lin Tao, Timing Fang and Lei Guan
Molecules 2024, 29(18), 4495; https://doi.org/10.3390/molecules29184495 - 22 Sep 2024
Viewed by 982
Abstract
A Dy(III) coordination polymer (CP), [Dy(spasds)(H2O)2]n (1) (Na2Hspasds = 5-(4-sulfophenylazo)salicylic disodium salt), has been synthesized using a hydrothermal method and characterized. 1 features a 2D layered structure, where the spasda3− anions act as [...] Read more.
A Dy(III) coordination polymer (CP), [Dy(spasds)(H2O)2]n (1) (Na2Hspasds = 5-(4-sulfophenylazo)salicylic disodium salt), has been synthesized using a hydrothermal method and characterized. 1 features a 2D layered structure, where the spasda3− anions act as pentadentate ligands, adopting carboxylate, sulfonate and phenolate groups to bridge with four Dy centers in η3-μ1: μ2, η2-μ1: μ1, and monodentate coordination modes, respectively. It possesses a unique (4,4)-connected net with a Schläfli symbol of {44·62}{4}2. The luminescence study revealed that 1 exhibited a broad fluorescent emission band at 392 nm. Moreover, the visual blue color has been confirmed by the CIE plot. 1 can serve as a dual-functional luminescent sensor toward Fe3+ and MnO4− through the luminescence quenching effect, with limits of detection (LODs) of 9.30 × 10−7 and 1.19 × 10−6 M, respectively. The LODs are relatively low in comparison with those of the reported CP-based sensors for Fe3+ and MnO4−. In addition, 1 also has high selectivity and remarkable anti-interference ability, as well as good recyclability for at least five cycles. Furthermore, the potential application of the sensor for the detection of Fe3+ and MnO4− was studied through simulated wastewater samples with different concentrations. The possible sensing mechanisms were investigated using Ultraviolet-Visible (UV-Vis) absorption spectroscopy and density functional theory (DFT) calculations. The results revealed that the luminescence turn-off effects toward Fe3+ and MnO4− were caused by competitive absorption and photoinduced electron transfer (PET), and competitive absorption and inner filter effect (IFE), respectively. Full article
(This article belongs to the Special Issue Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers)
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11 pages, 2785 KiB  
Article
Quantum Chemical Stability Analysis of Phthalocyanine Metal One-Dimensional Polymers with Bidentate Ligands
by Anna Szwajca and Radosław Pankiewicz
Molecules 2024, 29(17), 4111; https://doi.org/10.3390/molecules29174111 - 30 Aug 2024
Viewed by 1001
Abstract
The combination of metal–phthalocyanine complexes and axially coordinated organic molecules into polymer chains presents a significant challenge in the synthesis of hybrid materials. A calculated structure for one-dimensional coordinate polymers with N-donor ligands using ab initio (PM6) and DFT (LanL2Dz) methods is presented. [...] Read more.
The combination of metal–phthalocyanine complexes and axially coordinated organic molecules into polymer chains presents a significant challenge in the synthesis of hybrid materials. A calculated structure for one-dimensional coordinate polymers with N-donor ligands using ab initio (PM6) and DFT (LanL2Dz) methods is presented. DFT methods have shown that there is a linear, one-dimensional structure without distorted geometry for the two bipyridine ligands. The components of the proposed polymers consist of square-planar Zn complexes of phthalocyanine (PcZn) connected via bridging ligands (L). Electronic properties of the monomer PcZnL of zinc phthalocyanine with bidentate ligands have been analyzed using calculations based on density functional theory (B3LYP6-31G(d,p)). Molecular orbital calculations show that this connection between the metallomacrocycle and the conjugated ligand results in a small energy gap, promising molecularly active materials as conductors. The crystallographic reports indicate that obtaining this kind of polymer with the participation of Pc Zn and bidentate ligands is possible. Full article
(This article belongs to the Special Issue Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers)
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15 pages, 4159 KiB  
Article
Complexes of Zinc-Coordinated Heteroaromatic N-Oxides with Pyrene: Lewis Acid Effects on the Multicenter Donor–Acceptor Bonding
by Yakov P. Nizhnik, Erin Hansen, Cayden Howard, Matthias Zeller and Sergiy V. Rosokha
Molecules 2024, 29(14), 3305; https://doi.org/10.3390/molecules29143305 - 13 Jul 2024
Viewed by 1981
Abstract
4-Nitroquinoline-N-oxide (NQO) and 4-nitropyridine-N-oxide (NPO) are important precursors for the synthesis of substituted heterocycles while NQO is a popular model mutagen and carcinogen broadly used in cancer research; intermolecular interactions are critical for their reactions or functioning in vivo. Herein, the effects of [...] Read more.
4-Nitroquinoline-N-oxide (NQO) and 4-nitropyridine-N-oxide (NPO) are important precursors for the synthesis of substituted heterocycles while NQO is a popular model mutagen and carcinogen broadly used in cancer research; intermolecular interactions are critical for their reactions or functioning in vivo. Herein, the effects of the coordination of N-oxide’s oxygen atom to Lewis acids on multicenter donor–acceptor bonding were explored via a combination of experimental and computational studies of the complexes of NQO and NPO with a typical π-electron donor, pyrene. Coordination with ZnCl2 increased the positive electrostatic potentials on the surfaces of these π-acceptors and lowered the energy of their LUMO. Analogous effects were observed upon the protonation of the N-oxides’ oxygen or bonding with boron trifluoride. The interaction of ZnCl2, NPO, or NQO and pyrene resulted in the formation of dark co-crystals comprising π-stacked Zn-coordinated N-oxides and pyrene similar to that found with protonated or (reported earlier) BF3-bonded N-oxides. Computational studies indicated that the coordination of N-oxides to zinc(II), BF3, or protonation led to the strengthening of the multicenter bonding of the nitro-heterocycle with pyrene, and this effect was related both to the increased electrostatic attraction and molecular–orbital interactions in their complexes. Full article
(This article belongs to the Special Issue Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers)
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Review

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38 pages, 43510 KiB  
Review
Coordination Polymers of Vanadium and Selected Metal Ions with N,O-Donor Schiff Base Ligands—Synthesis, Crystal Structure, and Application
by Dariusz Osypiuk, Agata Bartyzel and Beata Cristóvão
Molecules 2025, 30(5), 1104; https://doi.org/10.3390/molecules30051104 - 27 Feb 2025
Viewed by 674
Abstract
This review provides an overview of the synthesis, characterization and application of coordination polymers based on N,O-donor Schiff base ligands. The coordination polymers (CPs) represent a novel class of inorganic–organic hybrid materials with tunable compositions and fascinating structures. They are [...] Read more.
This review provides an overview of the synthesis, characterization and application of coordination polymers based on N,O-donor Schiff base ligands. The coordination polymers (CPs) represent a novel class of inorganic–organic hybrid materials with tunable compositions and fascinating structures. They are composed of metal ions and organic ligands. Therefore, the nature of the metal ion and type of organic ligand is the most significant factor in constructing targeted coordination polymers with the desired properties. Due to the versatile coordination modes, N,O-donor Schiff base ligands are also used to construct various CPs. Full article
(This article belongs to the Special Issue Synthesis, Structural Analysis, and Applications of N, O-Donor Ligands and Their Coordination Polymers)
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