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Thermodynamic and Spectral Studies of Complexes

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: 20 November 2025 | Viewed by 636

Special Issue Editor


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Guest Editor
Faculty of Chemistry, Adam Mickiewicz University in Poznan, Uniwersytetu Poznańskiego 8, 61-614 Poznan, Poland
Interests: coordination chemistry; bioinorganic chemistry; crystal structure; spectroscopic studies; thermodynamic studies; equilibrium and stability constants; reaction energetics

Special Issue Information

Dear Colleagues,

This Special Issue focuses on advancing the understanding of chemical complexes through thermodynamic and spectral analysis. Chemical complexes, central to fields such as coordination chemistry, materials science, and biochemistry, exhibit diverse structural, electronic, and functional properties.

The aim of this issue is to explore how thermodynamic parameters and spectroscopic techniques can unravel the underlying mechanisms governing their formation, stability, reactivity, and applications.

The issue welcomes contributions in areas including but not limited to calorimetric studies, equilibrium and stability constants, reaction energetics, and structure-property relationships. Spectral analyses employing UV-Vis, IR, NMR, EPR, and other spectroscopic techniques are also central to the theme, especially when used in conjunction with computational modeling or advanced experimental approaches.

We invite submissions of original research articles, reviews, and short communications that address theoretical insights, experimental methodologies, or applications in areas such as catalysis, environmental chemistry, drug design, and advanced materials. Studies combining thermodynamics with spectroscopic techniques to elucidate complex phenomena are particularly encouraged. This Special Issue aims to serve as a platform for innovative approaches and interdisciplinary collaborations, contributing to the growing body of knowledge on the behavior and utility of chemical complexes.

Dr. Michał Zabiszak
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 100 words) can be sent to the Editorial Office for announcement on this website.

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • spectroscopic techniques
  • molecular interaction
  • electronic spectroscopy
  • solid state chemistry
  • applications of complex compounds
  • reaction mechanism
  • catalytic activity

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Published Papers (2 papers)

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Research

17 pages, 2926 KiB  
Article
Cation and Spin Interactions in Cadmium Ferrite: A Quantum Mechanical Study
by Tahani Saad Almutairi
Int. J. Mol. Sci. 2025, 26(10), 4912; https://doi.org/10.3390/ijms26104912 - 20 May 2025
Viewed by 111
Abstract
Spinel ferrites have emerged as fascinating materials, not just for their diverse functionalities, but for the dynamic structural transformations they undergo under varying conditions. These phase transitions, often subtle yet deeply influential, play a pivotal role in tuning their electronic, magnetic, and vibrational [...] Read more.
Spinel ferrites have emerged as fascinating materials, not just for their diverse functionalities, but for the dynamic structural transformations they undergo under varying conditions. These phase transitions, often subtle yet deeply influential, play a pivotal role in tuning their electronic, magnetic, and vibrational properties. At the heart of this complexity lies the versatile arrangement of divalent and trivalent cations between the tetrahedral (A) and octahedral (B) sites, giving rise to a rich spectrum of magnetic interactions, charge dynamics, and lattice responses. This intricate cation interplay makes spinel ferrites a playground for exploring structure–property relationships in advanced functional materials. In this study, we investigated the structural, vibrational, and magnetic properties of Cd ferrite using advanced hybrid functionals (B3LYP, HSE06, and PBE0). Our calculations reveal that the normal spinel phase is the most stable configuration, with minimal energy differences between spin arrangements (~0.005–0.008 eV) and slightly larger differences when including zero-point energy (~0.023 eV). All the investigated structures exhibit a semiconducting nature, with band gaps varying depending on the spin arrangements. The IR and Raman spectra highlight the influence of spin ordering on vibrational modes. The simulations of the Raman spectra demonstrate that both the frequencies and intensities of the Raman peaks strongly depend on the magnetic ordering. The present theoretical study offers a consistent framework for assigning vibrational modes, which may help resolve ambiguities and contribute to a deeper understanding of the vibrational properties of Cd ferrite. These findings provide a robust foundation for further experimental and computational exploration of this material. Full article
(This article belongs to the Special Issue Thermodynamic and Spectral Studies of Complexes)
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19 pages, 4466 KiB  
Article
Reactions of Lanthanide Ions with Glycolic Acid or Tartaric Acid in the Presence of Spermine: Potentiometric and Spectroscopic Studies
by Michał Zabiszak, Justyna Frymark, Monika Skrobanska, Malgorzata T. Kaczmarek and Renata Jastrzab
Int. J. Mol. Sci. 2025, 26(10), 4477; https://doi.org/10.3390/ijms26104477 - 8 May 2025
Viewed by 155
Abstract
In order to determine how lanthanide ions (La, Nd, Eu, Gd, Ho, Tb, Lu) coordinate in ternary systems with alpha-hydroxy acids (glycolic acid—GA; or tartaric acid—Tar) and spermine (Spm), potentiometric studies were conducted. In addition, binary systems of metal ions with alpha-hydroxy acids [...] Read more.
In order to determine how lanthanide ions (La, Nd, Eu, Gd, Ho, Tb, Lu) coordinate in ternary systems with alpha-hydroxy acids (glycolic acid—GA; or tartaric acid—Tar) and spermine (Spm), potentiometric studies were conducted. In addition, binary systems of metal ions with alpha-hydroxy acids were studied, as well as the possibility of non-covalent interactions between the studied ligands. This study was carried out in aqueous solutions, and the composition of the formed complexes was confirmed using computer data analysis. Using spectroscopic measurements, the inner and outer coordination spheres of the central metal ion were determined. In ternary systems, via luminescent studies, the occurrence of the so-called ‘antenna effect’ was confirmed. These studies confirmed the formation of ternary complexes in which spermine can exist in the outer coordination sphere of lanthanide ions interacting non-covalently with an alpha-hydroxy acid in the inner coordination sphere. Full article
(This article belongs to the Special Issue Thermodynamic and Spectral Studies of Complexes)
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