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Design of Functional Supramolecular Architectures Based on Coordination Compounds
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Design of Functional Supramolecular Architectures Based on Coordination Compounds

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (20 March 2025) | Viewed by 8685

Special Issue Editors

Dr. Sergey V. Baykov

E-Mail Website
Guest Editor
Institute of Chemistry, St. Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg 199034, Russia
Interests: noncovalent interactions; platinum–metal complexes; solid-state luminescence; crystal engineering
Prof. Dr. Nadezhda A. Bokach

E-Mail Website
Guest Editor
Institute of Chemistry, St. Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg 199034, Russia
Interests: noncovalent interactions; transition metal complexes; ligand reactivity; crystal engineering

Special Issue Information

Dear Colleagues,

This Special Issue is dedicated to revising the current state of research in the field of supramolecular systems formed by diverse metal complexes, with a focus on their design, structural features, and applications. Due to valuable properties, functional materials based on metal complexes are widely used in various fields, from optoelectronics and energy to healthcare and catalysis. At the same time, there is an unambiguous understanding of the relationship between the properties of such materials and their supramolecular architecture.

In this regard, studies aimed at a deeper understanding of the mechanisms and methods of organizing individual molecules into the solid state are of great importance for the rational design of new functional materials. Noncovalent interactions deserve special attention from this viewpoint, since they directly affect the way in which molecules package and interact in the solid phase; therefore, they directly determine the properties of supramolecular systems.

In this Special Issue, we welcome both experimental and theoretical high-quality research focused on establishing the supramolecular structure of coordination complexes, the identification and analysis of various intra- and intermolecular coordinations and noncovalent interactions, the determination of the structure–properties relationship, as well as the rational design of supramolecular functional materials, including, but not limited to, metal–organic frameworks, coordination polymers, and host–guest compounds.

This Special Issue is supervised by Dr. Sergey V. Baykov and assisted by our Topical Advisory Panel Member Lev E. Zelenkov（ITMO University).

Dr. Sergey V. Baykov
Prof. Dr. Nadezhda A. Bokach
Guest Editors

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Keywords

  • supramolecular architectures
  • noncovalent interactions
  • metal complexes
  • functional material
  • structure–properties relationship
  • DFT calculations
  • metal–organic framework
  • coordination polymer
  • semi-coordination
  • staking

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Published Papers (6 papers)

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Research

14 pages, 3021 KB  
Article
Formation of Supramolecular Structures in Oxidation Processes Catalyzed by Heteroligand Complexes of Iron and Nickel: Models of Enzymes
by Ludmila Ivanovna Matienko, Elena M. Mil, Anastasia A. Albantova and Alexander N. Goloshchapov
Int. J. Mol. Sci. 2025, 26(16), 8024; https://doi.org/10.3390/ijms26168024 - 19 Aug 2025
Viewed by 439
Abstract
In some cases, the catalytic processes involve the formation of self-organized supramolecular structures due to H-bonds and other non-covalent interactions. It has been suggested that the construction of self-assembled catalytic systems is a promising strategy to mimic enzyme catalysis at the model level. [...] Read more.
In some cases, the catalytic processes involve the formation of self-organized supramolecular structures due to H-bonds and other non-covalent interactions. It has been suggested that the construction of self-assembled catalytic systems is a promising strategy to mimic enzyme catalysis at the model level. As a rule, the real catalysts are not the primary catalytic complexes, but rather, those that are formed during the catalytic process. In our earlier works, we have established that the effective catalysts M(II)xL1y(L1ox)z(L2)n(H2O)m (M = Ni, Fe, L1 = acac−, L2 = activating electron-donating ligand) for the selective oxidation of ethylbenzene to α-phenyl ethyl hydroperoxide are the result of the transformation of primary (Ni(Fe)L1)x(L2)y complexes during the oxidation of ethylbenzene. In addition, the mechanism of the transformation to active complexes is similar to the mechanism of action of NiFeARD (NiFe-acireductone dioxygenase). Based on kinetic and spectrophotometric data, we hypothesized that the high stability of effective catalytically active complexes may be associated with the formation of stable supramolecular structures due to intermolecular hydrogen bonds and possibly other non-covalent bonds. We confirmed this assumption using AFM. In this work, using AFM, we studied the possibility of forming supramolecular structures based on iron complexes with L2-crown ethers and quaternary ammonium salts, which are catalysts for the oxidation of ethylbenzene and are models of FeARD (Fe-acireductone dioxygenase). The formation of supramolecular structures based on complexes of natural Hemin with PhOH and L-histidine or Hemin with L-tyrosine and L-histidine, which are models of heme-dependent tyrosine hydroxylase and cytochrome P450-dependent monooxygenases (AFM method), may indicate the importance of outer-sphere regulatory interactions with the participation of Tyrosine and Histidine in the mechanism of action of these enzymes. Full article
(This article belongs to the Special Issue Design of Functional Supramolecular Architectures Based on Coordination Compounds)
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14 pages, 5036 KB  
Article
Intermolecular Charge Transfer Induced Sensitization of Yb3+ in β-Diketone Coordination Compounds with Excellent Luminescence Efficiency
by Trofim A. Polikovskiy, Daniil D. Shikin, Vladislav M. Korshunov, Victoria E. Gontcharenko, Mikhail T. Metlin, Nikolay P. Datskevich, Marat M. Islamov, Victor O. Kompanets, Sergey V. Chekalin, Yuriy A. Belousov and Ilya V. Taydakov
Int. J. Mol. Sci. 2025, 26(14), 6814; https://doi.org/10.3390/ijms26146814 - 16 Jul 2025
Viewed by 825
Abstract
Achieving high quantum yields for Yb3+ ion emission in complexes with organic ligands is a challenging task, as most Yb3+ complexes with such ligands typically exhibit efficiencies below 3.5%. Our research demonstrates that the introduction of heavy atom-containing ancillary ligands, such [...] Read more.
Achieving high quantum yields for Yb3+ ion emission in complexes with organic ligands is a challenging task, as most Yb3+ complexes with such ligands typically exhibit efficiencies below 3.5%. Our research demonstrates that the introduction of heavy atom-containing ancillary ligands, such as TPPO or TPAO, along with the careful engineering of the main β-diketone ligand, can increase the luminescence efficiency up to 20-fold by the alteration of the energy migration pathway. It is demonstrated that the combination of two distinct organic ligands leads to the blockage of singlet–triplet intersystem crossing (ISC), alongside electronic energy transfer from β-diketone to Yb3+ ions through charge transfer states. The synthesized complexes exhibit quantum yields of 6.5% and 7.0% in the solid state, which places them at the top globally among this class of materials with simple non-deuterated and non-fluorinated ligands. Full article
(This article belongs to the Special Issue Design of Functional Supramolecular Architectures Based on Coordination Compounds)
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16 pages, 2667 KB  
Article
Chalcogen-Bonded [Se–N]2 Cyclic Supramolecular Synthons Enhanced by Halogen Bonds: Studies in the Gas Phase and Crystalline Phase
by Shaobin Miao, Xiaotian Sun, Yu Zhang and Weizhou Wang
Int. J. Mol. Sci. 2025, 26(5), 2324; https://doi.org/10.3390/ijms26052324 - 5 Mar 2025
Cited by 2 | Viewed by 802
Abstract
Chalcogen-bonded [Se–N]2 is a strong cyclic supramolecular synthon in supramolecular chemistry. Selenadiazole is commonly used in the synthesis of [Se–N]2. One nitrogen atom in a selenadiazole molecule participates in the formation of [Se–N]2, while the other nitrogen atom [...] Read more.
Chalcogen-bonded [Se–N]2 is a strong cyclic supramolecular synthon in supramolecular chemistry. Selenadiazole is commonly used in the synthesis of [Se–N]2. One nitrogen atom in a selenadiazole molecule participates in the formation of [Se–N]2, while the other nitrogen atom can participate in the formation of other types of noncovalent bonds. Investigating the effect of neighboring noncovalent bonds on [Se–N]2 is beneficial for its further synthesis and application. In this study, we combined theoretical calculations and crystallography to explore the effect of I···N halogen bonds on [Se–N]2 in both the gas phase and the crystalline phase. Gas-phase calculations show that the formation of halogen bonds increases the strength of [Se–N]2, and the strength of the halogen bond is directly proportional to the strength of [Se–N]2. In the crystalline phase, [Se–N]2 is influenced by more noncovalent bonds in addition to halogen bonds, making the results more complex. However, if the effect of other noncovalent bonds is relatively small, the strength of the halogen bond remains directly proportional to the strength of [Se–N]2. It is believed that the conclusions drawn from halogen bonds are also applicable to other types of noncovalent bonds. Full article
(This article belongs to the Special Issue Design of Functional Supramolecular Architectures Based on Coordination Compounds)
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18 pages, 8841 KB  
Article
Conformation-Associated C···dz2-PtII Tetrel Bonding: The Case of Cyclometallated Platinum(II) Complex with 4-Cyanopyridyl Urea Ligand
by Sergey V. Baykov, Eugene A. Katlenok, Svetlana O. Baykova, Artem V. Semenov, Nadezhda A. Bokach and Vadim P. Boyarskiy
Int. J. Mol. Sci. 2024, 25(7), 4052; https://doi.org/10.3390/ijms25074052 - 5 Apr 2024
Cited by 3 | Viewed by 1625
Abstract
The nucleophilic addition of 3-(4-cyanopyridin-2-yl)-1,1-dimethylurea (1) to cis-[Pt(CNXyl)2Cl2] (2) gave a new cyclometallated compound 3. It was characterized by NMR spectroscopy (1H, 13C, 195Pt) and high-resolution mass spectrometry, as [...] Read more.
The nucleophilic addition of 3-(4-cyanopyridin-2-yl)-1,1-dimethylurea (1) to cis-[Pt(CNXyl)2Cl2] (2) gave a new cyclometallated compound 3. It was characterized by NMR spectroscopy (1H, 13C, 195Pt) and high-resolution mass spectrometry, as well as crystallized to obtain two crystalline forms (3 and 3·2MeCN), whose structures were determined by X-ray diffraction. In the crystalline structure of 3, two conformers (3A and 3B) were identified, while the structure 3·2MeCN had only one conformer 3A. The conformers differed by orientation of the N,N-dimethylcarbamoyl moiety relative to the metallacycle plane. In both crystals 3 and 3·2MeCN, the molecules of the Pt(II) complex are associated into supramolecular dimers, either {3A}2 or {3B}2, via stacking interactions between the planes of two metal centers, which are additionally supported by hydrogen bonding. The theoretical consideration, utilizing a number of computational approaches, demonstrates that the C···dz2(Pt) interaction makes a significant contribution in the total stacking forces in the geometrically optimized dimer [3A]2 and reveals the dz2(Pt)→π*(PyCN) charge transfer (CT). The presence of such CT process allowed for marking the C···Pt contact as a new example of a rare studied phenomenon, namely, tetrel bonding, in which the metal site acts as a Lewis base (an acceptor of noncovalent interaction). Full article
(This article belongs to the Special Issue Design of Functional Supramolecular Architectures Based on Coordination Compounds)
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14 pages, 3501 KB  
Article
Halogen Bond-Involving Self-Assembly of Iodonium Carboxylates: Adding a Dimension to Supramolecular Architecture
by Amirbek D. Radzhabov, Alyona I. Ledneva, Natalia S. Soldatova, Irina I. Fedorova, Daniil M. Ivanov, Alexey A. Ivanov, Mekhman S. Yusubov, Vadim Yu. Kukushkin and Pavel S. Postnikov
Int. J. Mol. Sci. 2023, 24(19), 14642; https://doi.org/10.3390/ijms241914642 - 27 Sep 2023
Cited by 11 | Viewed by 2155
Abstract
We designed 0D, 1D, and 2D supramolecular assemblies made of diaryliodonium salts (functioning as double σ-hole donors) and carboxylates (as σ-hole acceptors). The association was based on two charge-supported halogen bonds (XB), which occurred between IIII sites of the iodonium cations and [...] Read more.
We designed 0D, 1D, and 2D supramolecular assemblies made of diaryliodonium salts (functioning as double σ-hole donors) and carboxylates (as σ-hole acceptors). The association was based on two charge-supported halogen bonds (XB), which occurred between IIII sites of the iodonium cations and the carboxylate anions. The sequential introduction of the carboxylic groups in the aryl ring of the benzoic acid added a dimension to the 0D supramolecular organization of the benzoate, which furnished 1D-chained and 2D-layered structures when terephthalate and trimesate anions, correspondingly, were applied as XB acceptors. The structure-directing XB were studied using DFT calculations under periodic boundary conditions and were followed by the one-electron-potential analysis and the Bader atoms-in-molecules topological analysis of electron density. These theoretical methods confirmed the existence of the XB and verified the philicities of the interaction partners in the designed solid-state structures. Full article
(This article belongs to the Special Issue Design of Functional Supramolecular Architectures Based on Coordination Compounds)
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15 pages, 4095 KB  
Article
Multifunctional Oxidized Dextran as a Matrix for Stabilization of Octahedral Molybdenum and Tungsten Iodide Clusters in Aqueous Media
by Ekaterina V. Pronina, Yuri A. Vorotnikov, Tatiana N. Pozmogova, Alphiya R. Tsygankova, Kaplan Kirakci, Kamil Lang and Michael A. Shestopalov
Int. J. Mol. Sci. 2023, 24(12), 10010; https://doi.org/10.3390/ijms241210010 - 11 Jun 2023
Cited by 3 | Viewed by 1908
Abstract
Due to their high abundance, polymeric character, and chemical tunability, polysaccharides are perfect candidates for the stabilization of photoactive nanoscale objects, which are of great interest in modern science but can be unstable in aqueous media. In this work, we have demonstrated the [...] Read more.
Due to their high abundance, polymeric character, and chemical tunability, polysaccharides are perfect candidates for the stabilization of photoactive nanoscale objects, which are of great interest in modern science but can be unstable in aqueous media. In this work, we have demonstrated the relevance of oxidized dextran polysaccharide, obtained via a simple reaction with H2O2, towards the stabilization of photoactive octahedral molybdenum and tungsten iodide cluster complexes [M6I8}(DMSO)6](NO3)4 in aqueous and culture media. The cluster-containing materials were obtained by co-precipitation of the starting reagents in DMSO solution. According to the data obtained, the amount and ratio of functional carbonyl and carboxylic groups as well as the molecular weight of oxidized dextran strongly affect the extent of stabilization, i.e., high loading of aldehyde groups and high molecular weight increase the stability, while acidic groups have some negative impact on the stability. The most stable material based on the tungsten cluster complex exhibited low dark and moderate photoinduced cytotoxicity, which together with high cellular uptake makes these polymers promising for the fields of bioimaging and PDT. Full article
(This article belongs to the Special Issue Design of Functional Supramolecular Architectures Based on Coordination Compounds)
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