molecules-logo

Journal Browser

Journal Browser

N,O,S-Donor Ligands and Metal Complexes: From Structural Characterization to Biological and Catalytic Applications

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

Deadline for manuscript submissions: 15 March 2026 | Viewed by 1840

Special Issue Editor


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,

In recent years, there has been significant progress in research on N,O,S-donor ligands and their metal complexes. Due to their unique coordinating properties, these ligands have broad applications in coordination chemistry, catalysis, and biomimetics. Metal complexes with N,O,S-donor ligands play a key role in fundamental research and industrial and biomedical applications.

The goal of this Special Issue is to gather the latest research findings in the following areas:

  • Synthesis and modification of N,O,S-donor ligands.
  • Structural and spectroscopic characterization of metal complexes.
  • Theoretical modeling and DFT calculations.
  • Applications in catalysis and industrial processes.
  • Biomedical and biological applications of metal complexes with N,O,S-donor ligands.

Dr. Barbara Morzyk-Ociepa
Guest Editor

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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • N,O,S-donor ligands
  • metal complexes
  • catalysis
  • coordination chemistry
  • biomimetics
  • structural characterization
  • spectroscopy
  • DFT
  • theoretical modeling
  • biomedical applications
  • industrial processes

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.

Further information on MDPI's Special Issue policies can be found here.

Published Papers (2 papers)

Order results
Result details
Select all
Export citation of selected articles as:

Research

16 pages, 3592 KB  
Article
Hydrogen Bonding in Chloro- and Hydroxy-7-Azaindoles: Insights from X-Ray, Vibrational Spectroscopy, and DFT Studies
by Karolina Dysz, Julia Bąkowicz, Ksenia Szmigiel-Bakalarz, Magdalena Rydz and Barbara Morzyk-Ociepa
Molecules 2025, 30(23), 4525; https://doi.org/10.3390/molecules30234525 - 23 Nov 2025
Viewed by 379
Abstract
The crystal structures and vibrational spectra of 5-chloro-7-azaindole (5Cl7AI), 4,5-dichloro-7-azaindole (4,5Cl7AI), and 5-hydroxy-7-azaindole (5OH7AI) were investigated to elucidate how ring substituents modulate intermolecular hydrogen bonding and molecular packing in the solid state. Density functional theory (DFT) calculations were employed to support the interpretation [...] Read more.
The crystal structures and vibrational spectra of 5-chloro-7-azaindole (5Cl7AI), 4,5-dichloro-7-azaindole (4,5Cl7AI), and 5-hydroxy-7-azaindole (5OH7AI) were investigated to elucidate how ring substituents modulate intermolecular hydrogen bonding and molecular packing in the solid state. Density functional theory (DFT) calculations were employed to support the interpretation of the spectroscopic data, while Hirshfeld surface analysis provided additional insight into intermolecular contacts. Single-crystal X-ray diffraction revealed that the halogenated derivatives form nearly linear N–H···N hydrogen-bonded dimers or layered arrangements, whereas 5OH7AI adopts a three-dimensional network stabilized by N–H···O and O–H···N interactions. FT-IR and FT-Raman spectra showed that variations in hydrogen-bond topology strongly affect the N–H and O–H stretching regions: the halogenated derivatives exhibit broad, red-shifted bands (3300–2500 cm−1) characteristic of N–H···N hydrogen bonds, while 5OH7AI displays smaller red shifts of the N–H stretching bands accompanied by some additional features from O–H stretching vibrations. DFT calculations at the B3LYP-D3 and ωB97X-D levels reproduced the experimental geometries and vibrational spectra very well, providing detailed insight into the relationship between hydrogen-bond linearity, network dimensionality, and vibrational behavior. Full article
Show Figures

Graphical abstract

18 pages, 1885 KB  
Article
Comparative Study of Ni(II) Complexes with Dithiocarbazate- and Thiosemicarbazone-Based Ligands: Synthesis, Crystal Structures, and Anticancer Activity
by Gabriel S. Pessoa, Mariana P. Viana, Katia M. Oliveira and Claudia C. Gatto
Molecules 2025, 30(17), 3516; https://doi.org/10.3390/molecules30173516 - 28 Aug 2025
Viewed by 1061
Abstract
The present work reports a comparative study of thiosemicarbazone (H2L1) and dithiocarbazate (H2L2) ligands and their Ni(II) complexes; [Ni(L1)(PPh3)] (1); [Ni(L1)(Py)] (2); [Ni(L2)(PPh [...] Read more.
The present work reports a comparative study of thiosemicarbazone (H2L1) and dithiocarbazate (H2L2) ligands and their Ni(II) complexes; [Ni(L1)(PPh3)] (1); [Ni(L1)(Py)] (2); [Ni(L2)(PPh3)] (3); and [Ni(L2)(Py)] (4). All compounds were characterized by spectroscopy analysis; and the complexes were also characterized by single-crystal X-ray diffraction. The crystal structures of the complexes revealed a distorted square planar geometry with the Ni(II) atoms coordinated to a double-deprotonated and tridentate ligand molecule by the ONS donor system. The coordination sphere is completed by the incorporation of pyridine or triphenylphosphine coligands at the metal center. Biological assays were conducted against the cell lines breast cancer (MCF-7); cisplatin-resistant ovarian cancer (A2780cis); lung cancer (A549); and nontumoral lung (MRC-5). The results show that cytotoxicity was significantly enhanced upon complexation for complexes (2) and (4); whereas it was suppressed for complexes (1) and (3) against the A2780cis and A549 cell lines. Notably; complex (2) exhibited superior cytotoxicity compared to cisplatin against both MCF-7 and A2780cis. Full article
Show Figures

Graphical abstract

Back to TopTop