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Crystals
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Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential,...
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Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential, and Computational Perspectives

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Hybrid and Composite Crystalline Materials".

Deadline for manuscript submissions: 20 November 2026 | Viewed by 3969

Special Issue Editors

Dr. Nikolina Filipović

E-Mail Website
Guest Editor
Department of Chemistry, University of Osijek, Cara Hadrijana 8A, 31000 Osijek, Croatia
Interests: transition metal complexes; spectroscopy; bioactive compounds; crystallization; bioinorganic chemistry; design of novel metal-based compounds; X-ray crystallography
Dr. Tomislav Balić

E-Mail Website
Guest Editor
Department of Chemistry, University of Osijek, Cara Hadrijana 8A, 31000 Osijek, Croatia
Interests: coordination chemistry; porous materials; crystallography; coordination polymers; host–guest chemistry
Special Issues, Collections and Topics in MDPI journals
Dr. Anamarija Stanković

E-Mail Website
Guest Editor
Department of Chemistry, University of Osijek, Cara Hadrijana 8A, 31000 Osijek, Croatia
Interests: spontaneous precipitation; precipitation in vitro; precipitation with additives; pathological biomineralization; biomineralization; mineralogy; material science; crystallization
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Transition metal complexes with heterocyclic ligands have emerged as a key focus of contemporary research, owing to their structural diversity, tunable chemical properties, and wide-ranging biological potential. The unique ability of heterocyclic scaffolds to modulate coordination environments around transition metals has opened up exciting new avenues for the design of bioactive compounds and functional materials. In particular, these complexes have demonstrated remarkable activity against a spectrum of biological targets, including enzymes, nucleic acids, and cellular membranes, thereby offering promising prospects for anticancer, antimicrobial, antiviral, and antiparasitic therapies.

This Special Issue, titled “Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential, and Computational Perspectives”, brings together contributions on the synthesis, structural characterization, and biological evaluation of transition metal–heterocyclic complexes. Special emphasis is placed on the role of advanced spectroscopic and crystallographic techniques (XRD, NMR, FTIR, and related methods) in elucidating the molecular architecture and reactivity patterns of these compounds. In addition, computational approaches ranging from density functional theory (DFT) calculations to molecular docking and molecular dynamics simulations provide valuable mechanistic insights into their interaction with biomolecular targets, complementing experimental findings.

Beyond their therapeutic promise, transition metal complexes with heterocyclic ligands also show potential in catalysis, sensing, materials science, and energy-related applications, including energy harvesting, conservation, and transformation, as well as in organic light-emitting diodes (OLEDs), underscoring their multidisciplinary relevance. By highlighting both experimental advances and theoretical perspectives, this collection aims to stimulate cross-disciplinary dialogue and inspire innovative strategies for harnessing the multifaceted potential of metal–heterocyclic compounds.

We welcome researchers to contribute original research papers, reviews, or short communications to this Special Issue, with those exploring synthetic methodologies, structural investigations, mechanistic studies, or applications in biology, medicine, and energy-related technologies being particularly welcome. Together, these contributions will provide a comprehensive overview of the current frontiers and future directions in the study of transition metal complexes with heterocyclic ligands.

Dr. Nikolina Filipović
Dr. Tomislav Balić
Dr. Anamarija Stanković
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • antimicrobial activity
  • antiproliferative activity
  • drug development
  • DFT (density functional theory)
  • in vitro studies
  • molecular docking
  • NMR spectroscopy
  • transition metal complexes
  • X-ray diffraction (XRD)
  • heterocyclic scaffolds

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Published Papers (4 papers)

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Research

16 pages, 1957 KB  
Article
Diradical Silver Derivative of Nitronyl Nitroxide: Synthesis, Structure, and Conformation-Dependent Magnetic Properties
by Igor A. Zayakin, Dmitry E. Gorbunov, Pavel G. Shangin, Mikhail A. Syroeshkin, Pavel V. Dorovatovskii, Alexander A. Korlyukov, Roman A. Novikov, Debin Xia, Nina P. Gritsan and Evgeny V. Tretyakov
Crystals 2026, 16(4), 224; https://doi.org/10.3390/cryst16040224 - 27 Mar 2026
Viewed by 607
Abstract
Nitronyl nitroxides (NNs) are widely employed in chemistry, physics, and materials science due to their inherently high stability and magnetic properties. However, the synthesis of C(2)-organoelement derivatives remains a challenging task. This paper reports on the efficient synthesis and characterization of an unusual [...] Read more.
Nitronyl nitroxides (NNs) are widely employed in chemistry, physics, and materials science due to their inherently high stability and magnetic properties. However, the synthesis of C(2)-organoelement derivatives remains a challenging task. This paper reports on the efficient synthesis and characterization of an unusual organosilver complex consisting of the [Ag–(IPr)2]+ cation and the [Ag–(NN)2]− anion. The salt [Ag–(IPr)2][Ag–(NN)2] was prepared in high yields (88–96%) by two synthetic routes: by reacting the carbene ligand precursor IPr·HCl with Ag2O and nitronyl nitroxide NN–H, or by addition of NN–H/tBuONa to a THF solution of IPrAgCl (generated in situ from IPr·HCl and Ag2O) under microwave irradiation. Electrochemical analysis of [Ag–(IPr)2][Ag–(NN)2] revealed a reversible one-electron oxidation peak at E1/2 = −0.258 V and an irreversible reduction peak at Ep = −2.169 V, which is likely related to the electrochemical transformation of the nitronyl nitroxide moieties. Crystallization from an acetone/benzene solution yielded crystals of [Ag–(IPr)2][Ag–(NN)2]·2H2O solvate, in which the diradical anion [Ag–(NN)2]− is bound to two water molecules by hydrogen bonds. These hydrogen bonds stabilize a planar conformation of the [Ag–(NN)2]− anion, in which both NN fragments lie in the same plane and, according to DFT calculations, are linked by fairly strong antiferromagnetic interaction. DFT calculations also predict the dissociation of the complex with water in toluene solution and a conformational change leading to the appearance of about 90° between NN fragments and a significant decrease in exchange interaction. Full article
(This article belongs to the Special Issue Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential, and Computational Perspectives)
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11 pages, 621 KB  
Article
Synthesis and Structures of Ru(II)-p-Cymene Sandwich Complexes with Electron-Withdrawing Cyclopentadienyl Ligands
by Uttam R. Pokharel, Sean Parkin and John P. Selegue
Crystals 2026, 16(3), 201; https://doi.org/10.3390/cryst16030201 - 15 Mar 2026
Viewed by 896
Abstract
A modular synthetic route has been developed to prepare a new series of cationic ruthenium(II) complexes with electron-withdrawing 1,2-diacylcyclopentadienyl ligands. The 2-acyl-6-hydroxyfulvenes were synthesized from cyclopentadienide and acyl chlorides and converted to Tl(I) cyclopentadienyl salts using Tl2SO4/KOH. Transmetalation with [...] Read more.
A modular synthetic route has been developed to prepare a new series of cationic ruthenium(II) complexes with electron-withdrawing 1,2-diacylcyclopentadienyl ligands. The 2-acyl-6-hydroxyfulvenes were synthesized from cyclopentadienide and acyl chlorides and converted to Tl(I) cyclopentadienyl salts using Tl2SO4/KOH. Transmetalation with [Ru(η6-p-cymene)(μ-Cl)Cl]2 followed by PF6− metathesis gives the complexes [Ru{η5-1,2-C5H3(CO–R)2}(η6-p-cymene)][PF6] (R = t-Bu, p-Tol, p-ClC6H4, p-IC6H4) in moderate to high yields. The new compounds were characterized by NMR and IR spectroscopy; mass spectrometry and elemental analysis were performed where applicable. X-ray analysis of one of the complexes confirms that electron-deficient Cp ligands retain η5-coordination and structural planarity within Ru(II)–arene sandwich architectures, highlighting their potential utility in electronically tunable organometallic frameworks. Full article
(This article belongs to the Special Issue Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential, and Computational Perspectives)
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16 pages, 2186 KB  
Article
Heterometallic Catecholates of Zirconium and Alkali Metals
by Elizaveta A. Filippova, Taisiya S. Sukhikh, Anna A. Tychinina, Ilia V. Eltsov, Alexander S. Novikov, Dmitriy S. Yambulatov and Pavel A. Petrov
Crystals 2026, 16(1), 12; https://doi.org/10.3390/cryst16010012 - 24 Dec 2025
Viewed by 671
Abstract
Reaction of [Zr(η5-Cp’)2Cl2] (Cp’ = tBuC5H4) and Na2Cat36 (Cat36 = 3,6-di-tert-butylcatecholate) leads to the formation of the complexes [Na2Zr(Cat36)3(THF)2 [...] Read more.
Reaction of [Zr(η5-Cp’)2Cl2] (Cp’ = tBuC5H4) and Na2Cat36 (Cat36 = 3,6-di-tert-butylcatecholate) leads to the formation of the complexes [Na2Zr(Cat36)3(THF)2(C7H8)] (1) and [Zr(η5-Cp’)2(η1-Cp’)2] (2). Complex 1 along with its congeners [K2Zr(Cat36)3(THF)2] (3), [Li(THF)4][LiZr(Cat36)3] (4) and [Li4Zr(Cat36)4(dme)2] (5) were synthesized by the reaction of [ZrCl4(THF)2] and corresponding alkali metal catecholate M2Cat36. The complexes obtained were characterized by means of single-crystal X-ray diffraction and solution NMR spectroscopy (1H, 7Li, 13C). Relatively short Li···H contacts are present in the structures of complexes 4 and 5; nevertheless, DFT calculations have shown no covalent contribution to these interactions. Full article
(This article belongs to the Special Issue Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential, and Computational Perspectives)
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17 pages, 1889 KB  
Article
Zinc(II) Iodide Complexes with Redox-Active α-Diimine Ligands: Synthesis, Structure, Spectroscopic and Electrochemical Properties
by Dmitriy S. Yambulatov, Natalia V. Gogoleva, Ivan V. Smolyaninov, Vladimir A. Bushuev, Anna A. Tychinina, Alexandra S. Samulionis, Julia K. Voronina, Ivan V. Skabitsky, Sergey S. Shapovalov, Stanislav A. Nikolaevskii and Mikhail A. Kiskin
Crystals 2025, 15(11), 967; https://doi.org/10.3390/cryst15110967 - 10 Nov 2025
Cited by 1 | Viewed by 1019
Abstract
Reactions of anhydrous Zn(II) iodides with redox-active 1,4-diaza-1,3-butadiene (DAD) and its bis(imino)acenaphtene (BIAN) derivatives in absolute acetonitrile yielded a series of new complexes: [(Mes-DAD)ZnI2] (1), [(dpp-DAD)ZnI2] (2), and [(dpp-BIAN)ZnI2] (3). Single [...] Read more.
Reactions of anhydrous Zn(II) iodides with redox-active 1,4-diaza-1,3-butadiene (DAD) and its bis(imino)acenaphtene (BIAN) derivatives in absolute acetonitrile yielded a series of new complexes: [(Mes-DAD)ZnI2] (1), [(dpp-DAD)ZnI2] (2), and [(dpp-BIAN)ZnI2] (3). Single crystals of all compounds were obtained, and their molecular structures were unambiguously determined by X-ray diffraction analysis. Purity of bulk samples in solid state was confirmed by PXRD. Stability of the complexes in solution was investigated by means of UV-Vis and NMR spectroscopy. Cyclic voltammetry revealed two or three quasi-reversible reduction waves in the cathodic region for complexes 1–3. The ability of 3 to accept up to three electrons highlights the potential of these compounds as electrocatalysts for reductive transformations. Full article
(This article belongs to the Special Issue Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential, and Computational Perspectives)
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